Input buildinfo: https://buildinfos.debian.net/buildinfo-pool/m/molds/molds_0.3.1-1+b9_amd64.buildinfo Use metasnap for getting required timestamps New buildinfo file: /tmp/molds-0.3.1-1+b9wd0s8z9t/molds_0.3.1-1+b9_amd64.buildinfo Get source package info: molds=0.3.1-1 Source URL: http://snapshot.notset.fr/mr/package/molds/0.3.1-1/srcfiles?fileinfo=1 env -i PATH=/usr/sbin:/usr/bin:/sbin:/bin TMPDIR=/tmp mmdebstrap --arch=amd64 --include=adduser=3.118 autoconf=2.69-11.1 automake=1:1.16.3-1 autopoint=0.19.8.1-10 autotools-dev=20180224.1 base-files=11 base-passwd=3.5.48 bash=5.1-1 binutils=2.35.1-4 binutils-common=2.35.1-4 binutils-x86-64-linux-gnu=2.35.1-4 bsdextrautils=2.36.1-2 bsdutils=1:2.36.1-2 build-essential=12.8 bzip2=1.0.8-4 ca-certificates=20200601 coreutils=8.32-4+b1 cpp=4:10.2.0-1 cpp-10=10.2.1-1 cpp-9=9.3.0-19 dash=0.5.11+git20200708+dd9ef66-2 debconf=1.5.74 debhelper=13.3 debianutils=4.11.2 dh-autoreconf=19 dh-strip-nondeterminism=1.9.0-1 diffutils=1:3.7-3 dpkg=1.20.5 dpkg-dev=1.20.5 dwz=0.13+20201015-2 file=1:5.39-3 findutils=4.7.0+git20201010-2 g++=4:10.2.0-1 g++-10=10.2.1-1 gawk=1:5.0.1+dfsg-1 gcc=4:10.2.0-1 gcc-10=10.2.1-1 gcc-10-base=10.2.1-1 gcc-9=9.3.0-19 gcc-9-base=9.3.0-19 gettext=0.19.8.1-10 gettext-base=0.19.8.1-10 gfortran-9=9.3.0-19 grep=3.6-1 groff-base=1.22.4-5 gzip=1.10-2 hostname=3.23 ibverbs-providers=32.0-1+b1 init-system-helpers=1.59 intltool-debian=0.35.0+20060710.5 libacl1=2.2.53-8 libarchive-zip-perl=1.68-1 libasan5=9.3.0-19 libasan6=10.2.1-1 libatomic1=10.2.1-1 libattr1=1:2.4.48-5 libaudit-common=1:2.8.5-3.1 libaudit1=1:2.8.5-3.1+b1 libbinutils=2.35.1-4 libblas-dev=3.9.0-3 libblas3=3.9.0-3 libblkid1=2.36.1-2 libboost-atomic1.74-dev=1.74.0-3+b1 libboost-atomic1.74.0=1.74.0-3+b1 libboost-chrono1.74-dev=1.74.0-3+b1 libboost-chrono1.74.0=1.74.0-3+b1 libboost-date-time1.74-dev=1.74.0-3+b1 libboost-date-time1.74.0=1.74.0-3+b1 libboost-dev=1.74.0.2 libboost-mpi-dev=1.74.0.2 libboost-mpi1.74-dev=1.74.0-3+b1 libboost-mpi1.74.0=1.74.0-3+b1 libboost-serialization-dev=1.74.0.2 libboost-serialization1.74-dev=1.74.0-3+b1 libboost-serialization1.74.0=1.74.0-3+b1 libboost-system1.74-dev=1.74.0-3+b1 libboost-system1.74.0=1.74.0-3+b1 libboost-thread-dev=1.74.0.2 libboost-thread1.74-dev=1.74.0-3+b1 libboost-thread1.74.0=1.74.0-3+b1 libboost1.74-dev=1.74.0-3+b1 libbsd0=0.10.0-1 libbz2-1.0=1.0.8-4 libc-bin=2.31-5 libc-dev-bin=2.31-5 libc6=2.31-5 libc6-dev=2.31-5 libcap-ng0=0.7.9-2.2+b1 libcbor0=0.5.0+dfsg-2 libcc1-0=10.2.1-1 libcom-err2=1.45.6-1 libcroco3=0.6.13-1 libcrypt-dev=1:4.4.17-1 libcrypt1=1:4.4.17-1 libctf-nobfd0=2.35.1-4 libctf0=2.35.1-4 libdb5.3=5.3.28+dfsg1-0.6 libdebconfclient0=0.255 libdebhelper-perl=13.3 libdpkg-perl=1.20.5 libedit2=3.1-20191231-1 libelf1=0.182-1 libevent-2.1-7=2.1.12-stable-1 libevent-core-2.1-7=2.1.12-stable-1 libevent-dev=2.1.12-stable-1 libevent-extra-2.1-7=2.1.12-stable-1 libevent-openssl-2.1-7=2.1.12-stable-1 libevent-pthreads-2.1-7=2.1.12-stable-1 libfabric1=1.11.0-2 libffi7=3.3-5 libfido2-1=1.5.0-2 libfile-stripnondeterminism-perl=1.9.0-1 libgcc-10-dev=10.2.1-1 libgcc-9-dev=9.3.0-19 libgcc-s1=10.2.1-1 libgcrypt20=1.8.7-2 libgdbm-compat4=1.18.1-5.1 libgdbm6=1.18.1-5.1 libgfortran-9-dev=9.3.0-19 libgfortran5=10.2.1-1 libglib2.0-0=2.66.3-2 libgmp10=2:6.2.1+dfsg-1 libgomp1=10.2.1-1 libgpg-error0=1.38-2 libgssapi-krb5-2=1.18.3-4 libhwloc-dev=2.4.0+dfsg-2 libhwloc-plugins=2.4.0+dfsg-2 libhwloc15=2.4.0+dfsg-2 libibverbs-dev=32.0-1+b1 libibverbs1=32.0-1+b1 libicu67=67.1-5 libisl23=0.23-1 libitm1=10.2.1-1 libjs-jquery=3.5.1+dfsg+~3.5.4-3 libjs-jquery-ui=1.12.1+dfsg-7 libk5crypto3=1.18.3-4 libkeyutils1=1.6.1-2 libkrb5-3=1.18.3-4 libkrb5support0=1.18.3-4 liblapacke=3.9.0-3 liblapacke-dev=3.9.0-3 liblsan0=10.2.1-1 libltdl-dev=2.4.6-14 libltdl7=2.4.6-14 liblz4-1=1.9.2-2 liblzma5=5.2.4-1+b1 libmagic-mgc=1:5.39-3 libmagic1=1:5.39-3 libmount1=2.36.1-2 libmpc3=1.2.0-1 libmpfr6=4.1.0-3 libnl-3-200=3.4.0-1+b1 libnl-3-dev=3.4.0-1+b1 libnl-route-3-200=3.4.0-1+b1 libnl-route-3-dev=3.4.0-1+b1 libnsl-dev=1.3.0-2 libnsl2=1.3.0-2 libnuma-dev=2.0.12-1+b1 libnuma1=2.0.12-1+b1 libopenblas-dev=0.3.12+ds-2 libopenblas-pthread-dev=0.3.12+ds-2 libopenblas0=0.3.12+ds-2 libopenblas0-pthread=0.3.12+ds-2 libopenmpi-dev=4.0.5-7 libopenmpi3=4.0.5-7 libpam-modules=1.3.1-5 libpam-modules-bin=1.3.1-5 libpam-runtime=1.3.1-5 libpam0g=1.3.1-5 libpciaccess0=0.16-1 libpcre2-8-0=10.35-2 libpcre3=2:8.39-13 libperl5.32=5.32.0-5 libpipeline1=1.5.3-1 libpmix-dev=3.2.2~rc1-1 libpmix2=3.2.2~rc1-1 libpsm-infinipath1=3.3+20.604758e7-6+b1 libpsm2-2=11.2.185-1 libquadmath0=10.2.1-1 librdmacm1=32.0-1+b1 libreadline8=8.1-1 libruby2.7=2.7.2-3 libseccomp2=2.5.0-3+b1 libselinux1=3.1-2+b2 libsemanage-common=3.1-1 libsemanage1=3.1-1+b2 libsepol1=3.1-1 libsigsegv2=2.12-2 libsmartcols1=2.36.1-2 libssl1.1=1.1.1i-1 libstdc++-10-dev=10.2.1-1 libstdc++6=10.2.1-1 libsub-override-perl=0.09-2 libsystemd0=247.1-3 libtinfo6=6.2+20201114-1 libtirpc-common=1.2.6-3 libtirpc-dev=1.2.6-3 libtirpc3=1.2.6-3 libtmglib-dev=3.9.0-3 libtmglib3=3.9.0-3 libtool=2.4.6-14 libtsan0=10.2.1-1 libubsan1=10.2.1-1 libuchardet0=0.0.7-1 libucx0=1.9.0~rc1-2 libudev1=247.1-3 libunistring2=0.9.10-4 libuuid1=2.36.1-2 libx11-6=2:1.6.12-1 libx11-data=2:1.6.12-1 libxau6=1:1.0.8-1+b2 libxcb1=1.14-2 libxdmcp6=1:1.1.2-3 libxext6=2:1.3.3-1+b2 libxml2=2.9.10+dfsg-6.3+b1 libxnvctrl0=450.80.02-1+b1 libyaml-0-2=0.2.2-1 libzstd1=1.4.5+dfsg-4 linux-libc-dev=5.9.11-1 login=1:4.8.1-1 lsb-base=11.1.0 m4=1.4.18-4 make=4.3-4 man-db=2.9.3-2 mawk=1.3.4.20200120-2 mpi-default-bin=1.13 mpi-default-dev=1.13 ncurses-base=6.2+20201114-1 ncurses-bin=6.2+20201114-1 node-jquery=3.5.1+dfsg+~3.5.4-3 ocl-icd-libopencl1=2.2.13-1 openmpi-bin=4.0.5-7 openmpi-common=4.0.5-7 openssh-client=1:8.4p1-3 openssl=1.1.1i-1 passwd=1:4.8.1-1 patch=2.7.6-6 perl=5.32.0-5 perl-base=5.32.0-5 perl-modules-5.32=5.32.0-5 po-debconf=1.0.21 rake=13.0.1-4 readline-common=8.1-1 ruby=1:2.7+2 ruby-minitest=5.13.0-1 ruby-net-telnet=0.1.1-2 ruby-power-assert=1.1.7-1 ruby-rubygems=3.2.0~rc.2-5 ruby-test-unit=3.3.5-1 ruby-xmlrpc=0.3.0-2 ruby2.7=2.7.2-3 rubygems-integration=1.17.3 sed=4.7-1 sensible-utils=0.0.12+nmu1 sysvinit-utils=2.96-5 tar=1.32+dfsg-1 util-linux=2.36.1-2 xz-utils=5.2.4-1+b1 zlib1g=1:1.2.11.dfsg-2 zlib1g-dev=1:1.2.11.dfsg-2 --variant=apt --aptopt=Acquire::Check-Valid-Until "false" --aptopt=Acquire::http::Dl-Limit "1000"; --aptopt=Acquire::https::Dl-Limit "1000"; --aptopt=Acquire::Retries "5"; --aptopt=APT::Get::allow-downgrades "true"; --keyring=/usr/share/keyrings/ --essential-hook=chroot "$1" sh -c "apt-get --yes install fakeroot util-linux" --essential-hook=copy-in /usr/share/keyrings/debian-archive-bullseye-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-security-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-stable.gpg /usr/share/keyrings/debian-archive-buster-automatic.gpg /usr/share/keyrings/debian-archive-buster-security-automatic.gpg /usr/share/keyrings/debian-archive-buster-stable.gpg /usr/share/keyrings/debian-archive-keyring.gpg /usr/share/keyrings/debian-archive-removed-keys.gpg /usr/share/keyrings/debian-archive-stretch-automatic.gpg /usr/share/keyrings/debian-archive-stretch-security-automatic.gpg /usr/share/keyrings/debian-archive-stretch-stable.gpg /usr/share/keyrings/debian-ports-archive-keyring-removed.gpg /usr/share/keyrings/debian-ports-archive-keyring.gpg /usr/share/keyrings/debian-keyring.gpg /etc/apt/trusted.gpg.d/ --essential-hook=chroot "$1" sh -c "rm /etc/apt/sources.list && echo 'deb http://snapshot.notset.fr/archive/debian/20210814T212851Z/ bookworm main deb-src http://snapshot.notset.fr/archive/debian/20210814T212851Z/ bookworm main deb http://snapshot.notset.fr/archive/debian/20201212T153433Z/ unstable main deb http://snapshot.notset.fr/archive/debian/20201210T083846Z/ unstable main' >> /etc/apt/sources.list && apt-get update" --customize-hook=chroot "$1" useradd --no-create-home -d /nonexistent -p "" builduser -s /bin/bash --customize-hook=chroot "$1" env sh -c "apt-get source --only-source -d molds=0.3.1-1 && mkdir -p /build/molds-tlZiNB && dpkg-source --no-check -x /*.dsc /build/molds-tlZiNB/molds-0.3.1 && cd /build/molds-tlZiNB/molds-0.3.1 && { printf '%s' 'molds (0.3.1-1+b9) sid; urgency=low, binary-only=yes * Binary-only non-maintainer upload for amd64; no source changes. * Rebuild against boost 1.74 -- amd64 / i386 Build Daemon (x86-ubc-01) Sat, 12 Dec 2020 16:08:11 +0000 '; cat debian/changelog; } > debian/changelog.debrebuild && mv debian/changelog.debrebuild debian/changelog && chown -R builduser:builduser /build/molds-tlZiNB" --customize-hook=chroot "$1" env --unset=TMPDIR runuser builduser -c "cd /build/molds-tlZiNB/molds-0.3.1 && env DEB_BUILD_OPTIONS="parallel=4" LC_ALL="C.UTF-8" SOURCE_DATE_EPOCH="1607789291" dpkg-buildpackage -uc -a amd64 --build=any" --customize-hook=sync-out /build/molds-tlZiNB /tmp/molds-0.3.1-1+b9wd0s8z9t bullseye /dev/null deb http://snapshot.notset.fr/archive/debian/20201210T083846Z unstable main I: automatically chosen mode: root I: chroot architecture amd64 is equal to the host's architecture I: automatically chosen format: tar I: using /tmp/mmdebstrap.659_dP8rT4 as tempdir I: running apt-get update... I: downloading packages with apt... I: extracting archives... I: installing essential packages... I: running --essential-hook in shell: sh -c 'chroot "$1" sh -c "apt-get --yes install fakeroot util-linux"' exec /tmp/mmdebstrap.659_dP8rT4 Reading package lists... Building dependency tree... util-linux is already the newest version (2.36.1-2). The following NEW packages will be installed: fakeroot libfakeroot 0 upgraded, 2 newly installed, 0 to remove and 0 not upgraded. Need to get 134 kB of archives. After this operation, 397 kB of additional disk space will be used. Get:1 http://snapshot.notset.fr/archive/debian/20201210T083846Z unstable/main amd64 libfakeroot amd64 1.25.3-1.1 [47.0 kB] Get:2 http://snapshot.notset.fr/archive/debian/20201210T083846Z unstable/main amd64 fakeroot amd64 1.25.3-1.1 [87.0 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 134 kB in 0s (1067 kB/s) Selecting previously unselected package libfakeroot:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 4616 files and directories currently installed.) Preparing to unpack .../libfakeroot_1.25.3-1.1_amd64.deb ... Unpacking libfakeroot:amd64 (1.25.3-1.1) ... Selecting previously unselected package fakeroot. Preparing to unpack .../fakeroot_1.25.3-1.1_amd64.deb ... Unpacking fakeroot (1.25.3-1.1) ... Setting up libfakeroot:amd64 (1.25.3-1.1) ... Setting up fakeroot (1.25.3-1.1) ... update-alternatives: using /usr/bin/fakeroot-sysv to provide /usr/bin/fakeroot (fakeroot) in auto mode Processing triggers for libc-bin (2.31-5) ... I: running special hook: copy-in /usr/share/keyrings/debian-archive-bullseye-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-security-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-stable.gpg /usr/share/keyrings/debian-archive-buster-automatic.gpg /usr/share/keyrings/debian-archive-buster-security-automatic.gpg /usr/share/keyrings/debian-archive-buster-stable.gpg /usr/share/keyrings/debian-archive-keyring.gpg /usr/share/keyrings/debian-archive-removed-keys.gpg /usr/share/keyrings/debian-archive-stretch-automatic.gpg /usr/share/keyrings/debian-archive-stretch-security-automatic.gpg /usr/share/keyrings/debian-archive-stretch-stable.gpg /usr/share/keyrings/debian-ports-archive-keyring-removed.gpg /usr/share/keyrings/debian-ports-archive-keyring.gpg /usr/share/keyrings/debian-keyring.gpg /etc/apt/trusted.gpg.d/ I: running --essential-hook in shell: sh -c 'chroot "$1" sh -c "rm /etc/apt/sources.list && echo 'deb http://snapshot.notset.fr/archive/debian/20210814T212851Z/ bookworm main deb-src http://snapshot.notset.fr/archive/debian/20210814T212851Z/ bookworm main deb http://snapshot.notset.fr/archive/debian/20201212T153433Z/ unstable main deb http://snapshot.notset.fr/archive/debian/20201210T083846Z/ unstable main' >> /etc/apt/sources.list && apt-get update"' exec /tmp/mmdebstrap.659_dP8rT4 Get:1 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm InRelease [81.6 kB] Get:2 http://snapshot.notset.fr/archive/debian/20201212T153433Z unstable InRelease [153 kB] Hit:3 http://snapshot.notset.fr/archive/debian/20201210T083846Z unstable InRelease Ign:4 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main Sources Ign:5 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main amd64 Packages Ign:4 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main Sources Ign:5 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main amd64 Packages Ign:4 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main Sources Ign:5 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main amd64 Packages Get:4 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main Sources [11.4 MB] Get:5 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main amd64 Packages [11.1 MB] Ign:6 http://snapshot.notset.fr/archive/debian/20201212T153433Z unstable/main amd64 Packages Ign:6 http://snapshot.notset.fr/archive/debian/20201212T153433Z unstable/main amd64 Packages Ign:6 http://snapshot.notset.fr/archive/debian/20201212T153433Z unstable/main amd64 Packages Get:6 http://snapshot.notset.fr/archive/debian/20201212T153433Z unstable/main amd64 Packages [11.6 MB] Fetched 34.3 MB in 30s (1137 kB/s) Reading package lists... I: installing remaining packages inside the chroot... I: running --customize-hook in shell: sh -c 'chroot "$1" useradd --no-create-home -d /nonexistent -p "" builduser -s /bin/bash' exec /tmp/mmdebstrap.659_dP8rT4 I: running --customize-hook in shell: sh -c 'chroot "$1" env sh -c "apt-get source --only-source -d molds=0.3.1-1 && mkdir -p /build/molds-tlZiNB && dpkg-source --no-check -x /*.dsc /build/molds-tlZiNB/molds-0.3.1 && cd /build/molds-tlZiNB/molds-0.3.1 && { printf '%s' 'molds (0.3.1-1+b9) sid; urgency=low, binary-only=yes * Binary-only non-maintainer upload for amd64; no source changes. * Rebuild against boost 1.74 -- amd64 / i386 Build Daemon (x86-ubc-01) Sat, 12 Dec 2020 16:08:11 +0000 '; cat debian/changelog; } > debian/changelog.debrebuild && mv debian/changelog.debrebuild debian/changelog && chown -R builduser:builduser /build/molds-tlZiNB"' exec /tmp/mmdebstrap.659_dP8rT4 Reading package lists... NOTICE: 'molds' packaging is maintained in the 'Svn' version control system at: svn://svn.debian.org/svn/debichem/unstable/molds/ Need to get 1056 kB of source archives. Get:1 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main molds 0.3.1-1 (dsc) [2044 B] Get:2 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main molds 0.3.1-1 (tar) [1049 kB] Get:3 http://snapshot.notset.fr/archive/debian/20210814T212851Z bookworm/main molds 0.3.1-1 (diff) [4956 B] Fetched 1056 kB in 1s (1076 kB/s) Download complete and in download only mode W: Download is performed unsandboxed as root as file 'molds_0.3.1-1.dsc' couldn't be accessed by user '_apt'. - pkgAcquire::Run (13: Permission denied) dpkg-source: info: extracting molds in /build/molds-tlZiNB/molds-0.3.1 dpkg-source: info: unpacking molds_0.3.1.orig.tar.gz dpkg-source: info: unpacking molds_0.3.1-1.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying makefile_flags.patch dpkg-source: info: applying testsuite_output.patch dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch I: running --customize-hook in shell: sh -c 'chroot "$1" env --unset=TMPDIR runuser builduser -c "cd /build/molds-tlZiNB/molds-0.3.1 && env DEB_BUILD_OPTIONS="parallel=4" LC_ALL="C.UTF-8" SOURCE_DATE_EPOCH="1607789291" dpkg-buildpackage -uc -a amd64 --build=any"' exec /tmp/mmdebstrap.659_dP8rT4 dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1+b9 dpkg-buildpackage: info: source distribution sid dpkg-buildpackage: info: source changed by amd64 / i386 Build Daemon (x86-ubc-01) dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file fakeroot debian/rules clean dh clean dh: warning: Compatibility levels before 10 are deprecated (level 7 in use) debian/rules override_dh_auto_clean make[1]: Entering directory '/build/molds-tlZiNB/molds-0.3.1' (cd src; make -f Makefile_GNU clean) make[2]: Entering directory '/build/molds-tlZiNB/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep make[2]: Leaving directory '/build/molds-tlZiNB/molds-0.3.1/src' rm -f test/temp.dat make[1]: Leaving directory '/build/molds-tlZiNB/molds-0.3.1' dh_clean dh_clean: warning: Compatibility levels before 10 are deprecated (level 7 in use) debian/rules build-arch dh build-arch dh: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_update_autotools_config -a debian/rules override_dh_auto_build make[1]: Entering directory '/build/molds-tlZiNB/molds-0.3.1' (cd src; make -f Makefile_GNU) make[2]: Entering directory '/build/molds-tlZiNB/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDSException.cpp: In member function ‘void MolDS_base::MolDSException::GetBacktrace(int)’: base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: ‘size_t’ {aka ‘long unsigned int’} and ‘int’ [-Wsign-compare] 61 | if(this->backtraceSize==bufsize){ | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~ base/MolDSException.cpp: In member function ‘virtual const char* MolDS_base::MolDSException::what() const’: base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: ‘int’ and ‘const size_t’ {aka ‘const long unsigned int’} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of ‘void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]’: /usr/include/boost/serialization/access.hpp:116:20: required from ‘static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:68:22: required from ‘void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:118:14: required from ‘void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/oserializer.hpp:153:40: required from ‘void boost::archive::detail::oserializer::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/oserializer.hpp:106:1: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/oserializer.hpp:315:22: required from ‘static void boost::archive::detail::save_non_pointer_type::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ /usr/include/boost/archive/detail/oserializer.hpp:539:18: required from ‘void boost::archive::save(Archive&, T&) [with Archive = boost::archive::text_oarchive; T = const MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/common_oarchive.hpp:71:22: required from ‘void boost::archive::detail::common_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ /usr/include/boost/archive/basic_text_oarchive.hpp:83:52: required from ‘void boost::archive::basic_text_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ /usr/include/boost/archive/detail/interface_oarchive.hpp:70:36: required from ‘Archive& boost::archive::detail::interface_oarchive::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ base/MolDSException.cpp:164:16: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘size_t’ {aka ‘long unsigned int’} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of ‘void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]’: /usr/include/boost/serialization/access.hpp:116:20: required from ‘static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:68:22: required from ‘void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:118:14: required from ‘void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/iserializer.hpp:187:40: required from ‘void boost::archive::detail::iserializer::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/iserializer.hpp:121:1: required from ‘class boost::archive::detail::iserializer’ /usr/include/boost/archive/detail/iserializer.hpp:368:31: [ skipping 8 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/iserializer.hpp:624:18: required from ‘void boost::archive::load(Archive&, T&) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException*]’ /usr/include/boost/archive/detail/common_iarchive.hpp:67:22: required from ‘void boost::archive::detail::common_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ /usr/include/boost/archive/basic_text_iarchive.hpp:70:52: required from ‘void boost::archive::basic_text_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ /usr/include/boost/archive/text_iarchive.hpp:82:52: required from ‘void boost::archive::text_iarchive_impl::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ /usr/include/boost/archive/detail/interface_iarchive.hpp:68:36: required from ‘Archive& boost::archive::detail::interface_iarchive::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ base/MolDSException.cpp:171:10: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘size_t’ {aka ‘long unsigned int’} [-Wsign-compare] mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -fopenmp -O2 -fopenmp -c In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, from mpi/AsyncCommunicator.cpp:26: /usr/include/boost/bind.hpp:36:1: note: ‘#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.’ 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Blas.cpp: In member function ‘void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const’: wrappers/Blas.cpp:203:9: warning: unused variable ‘isColumnMajorMatrixA’ [-Wunused-variable] 203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major. | ^~~~~~~~~~~~~~~~~~~~ wrappers/Blas.cpp: In member function ‘void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const’: wrappers/Blas.cpp:451:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 451 | catch(MolDSException ex){ | ^~ In file included from wrappers/Blas.cpp:32: wrappers/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: wrappers/Blas.cpp:440:67: required from here wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Lapack.cpp: In member function ‘MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)’: wrappers/Lapack.cpp:131:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 131 | catch(MolDSException ex){ | ^~ wrappers/Lapack.cpp: In member function ‘MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const’: wrappers/Lapack.cpp:243:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 243 | catch(MolDSException ex){ | ^~ In file included from wrappers/Lapack.cpp:31: wrappers/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: wrappers/Lapack.cpp:119:74: required from here wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Utilities.cpp: In static member function ‘static std::string MolDS_base::Utilities::TrimString(std::string)’: base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::__cxx11::basic_string::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 89 | for(int n = 0; n < str.length(); n++ ){ | ~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Atom.cpp: In constructor ‘MolDS_base_atoms::Atom::Atom(int)’: base/atoms/Atom.cpp:53:20: warning: catching polymorphic type ‘class std::exception’ by value [-Wcatch-value=] 53 | catch(exception ex){ | ^~ base/atoms/Atom.cpp: In member function ‘double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const’: base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: ‘std::vector::size_type’ {aka ‘long unsigned int’} and ‘int’ [-Wsign-compare] 181 | if(this->valence.size()<=valenceIndex){ | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Hatom.cpp: In member function ‘virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()’: base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Liatom.cpp: In member function ‘virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()’: base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 56 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Catom.cpp: In member function ‘virtual void MolDS_base_atoms::Catom::SetAtomicParameters()’: base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Natom.cpp: In member function ‘virtual void MolDS_base_atoms::Natom::SetAtomicParameters()’: base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Oatom.cpp: In member function ‘virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()’: base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Satom.cpp: In member function ‘virtual void MolDS_base_atoms::Satom::SetAtomicParameters()’: base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 63 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/mm/EnvironmentalPointCharge.cpp: In member function ‘virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()’: base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 48 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::Initialize()’: base/Molecule.cpp:167:20: warning: catching polymorphic type ‘class std::exception’ by value [-Wcatch-value=] 167 | catch(exception ex){ | ^~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcXyzCOM()’: base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 312 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcXyzCOC()’: base/Molecule.cpp:338:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 338 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcDistanceAtoms()’: base/Molecule.cpp:356:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 356 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 358 | for(int b=a; batomVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcDistanceEpcs()’: base/Molecule.cpp:375:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 375 | for(int a=0; aepcVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:377:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 377 | for(int b=a; bepcVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcDistanceAtomsEpcs()’: base/Molecule.cpp:394:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 394 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:396:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 396 | for(int b=0; bepcVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcTotalNumberAOs()’: base/Molecule.cpp:424:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 424 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()’: base/Molecule.cpp:432:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 432 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcTotalCoreMass()’: base/Molecule.cpp:439:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 439 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::OutputConfiguration() const’: base/Molecule.cpp:449:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 449 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::OutputMomenta() const’: base/Molecule.cpp:471:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 471 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::OutputEpcs() const’: base/Molecule.cpp:492:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 492 | for(int a=0; aepcVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcPrincipalAxes()’: base/Molecule.cpp:606:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 606 | catch(MolDSException ex){ | ^~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)’: base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 620 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*, MolDS_base::RotatedObjectType)’: base/Molecule.cpp:735:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 735 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::Translate()’: base/Molecule.cpp:807:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 807 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::BroadcastConfigurationToAllProcesses(int) const’: base/Molecule.cpp:886:37: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 886 | catch(MolDS_base::MolDSException ex){ | ^~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::BroadcastMomentaToAllProcesses(int) const’: base/Molecule.cpp:912:37: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 912 | catch(MolDS_base::MolDSException ex){ | ^~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::BroadcastPhaseSpacePointToAllProcesses(int) const’: base/Molecule.cpp:942:37: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 942 | catch(MolDS_base::MolDSException ex){ | ^~ In file included from base/Molecule.cpp:33: base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: base/Molecule.cpp:110:90: required from here base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ In file included from base/Molecule.cpp:35: base/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’: base/Molecule.cpp:878:80: required from here base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]’: base/../mpi/MpiProcess.h:68:32: required from ‘void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ base/Molecule.cpp:878:80: required from here base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const’: base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::__cxx11::basic_string::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 446 | for(int i=0; i >::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1187 | for(int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1692 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputMOPlotConditions() const’: base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1825 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputHolePlotConditions() const’: base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1849 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputParticlePlotConditions() const’: base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1873 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputInputTerms(std::vector >) const’: base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector >::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1897 | for(int i=0; i)’: base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 96 | for(int i=0; i) const’: base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 111 | for(int n=0; n(iz); | ^ base/loggers/DensityLogger.cpp:136:26: warning: unused variable ‘y’ [-Wunused-variable] 136 | double y = origin[YAxis] + dy*static_cast(iy); | ^ base/loggers/DensityLogger.cpp:134:23: warning: unused variable ‘x’ [-Wunused-variable] 134 | double x = origin[XAxis] + dx*static_cast(ix); | ^ base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 156 | catch(MolDSException ex){ | ^~ base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 166 | catch(MolDSException ex){ | ^~ In file included from base/loggers/DensityLogger.cpp:36: base/loggers/../MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:168:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ base/loggers/../MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: base/loggers/DensityLogger.cpp:233:75: required from here base/loggers/../MallocerFreer.h:183:10: warning: unused variable ‘p1d’ [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ base/loggers/../MallocerFreer.h:183:22: warning: unused variable ‘p2d’ [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ base/loggers/../MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: base/loggers/../MallocerFreer.h:156:25: required from ‘void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’ base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ base/loggers/../MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: base/loggers/../MallocerFreer.h:111:25: required from ‘void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’ base/loggers/../MallocerFreer.h:156:25: required from ‘void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’ base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -fopenmp -O2 -fopenmp -c In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, from cndo/Cndo2.cpp:30: /usr/include/boost/bind.hpp:36:1: note: ‘#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.’ 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 333 | for(int j=0; jenableAtomTypes.size(); j++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const’: cndo/Cndo2.cpp:467:11: warning: unused variable ‘dampingFactor’ [-Wunused-variable] 467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); | ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const’: cndo/Cndo2.cpp:496:11: warning: unused variable ‘dampingFactor’ [-Wunused-variable] 496 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); | ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual void MolDS_cndo::Cndo2::DoSCF(bool)’: cndo/Cndo2.cpp:643:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 643 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const’: cndo/Cndo2.cpp:929:32: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 929 | }catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:976:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 976 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:1153:23: warning: unused variable ‘sqrtCoreMass’ [-Wunused-variable] 1153 | const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass()); | ^~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const’: cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1285 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const’: cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1393 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const’: cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1494 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘virtual void MolDS_cndo::Cndo2::CalcGammaAB(double**, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:1717:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1717 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const’: cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1876 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:3841:15: warning: unused variable ‘isSymmetricOverlapAOs’ [-Wunused-variable] 3841 | bool isSymmetricOverlapAOs = false; | ^~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3858 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const’: cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3905 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp:3877:31: warning: unused variable ‘rhsElectronicStructure’ [-Wunused-variable] 3877 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3995 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const’: cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 4389 | catch(MolDSException ex){ | ^~ In file included from cndo/Cndo2.cpp:36: cndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: cndo/Cndo2.cpp:289:84: required from here cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ cndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: cndo/Cndo2.cpp:303:84: required from here cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ In file included from cndo/Cndo2.cpp:40: cndo/../mpi/AsyncCommunicator.h: In instantiation of ‘void MolDS_mpi::AsyncCommunicator::Run() [with T = double]’: cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 62 | catch(MolDS_base::MolDSException ex){ | ^~ cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable ‘mpiRank’ [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ In file included from cndo/Cndo2.cpp:39: cndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’: cndo/Cndo2.cpp:1522:74: required from here cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 40 | for(molds_mpi_int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 54 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]’: cndo/../mpi/MpiProcess.h:68:32: required from ‘void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ cndo/Cndo2.cpp:1522:74: required from here cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ cndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]’: cndo/../mpi/MpiProcess.h:39:32: required from ‘void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ cndo/../mpi/AsyncCommunicator.h:38:58: required from ‘void MolDS_mpi::AsyncCommunicator::Run() [with T = double]’ cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] cndo/Cndo2.cpp: In member function ‘double MolDS_cndo::Cndo2::GetGaussianCartesianMatrix(MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, double, double, MolDS_base::CartesianType) const’: cndo/Cndo2.cpp:2211:45: warning: ‘piDirection’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2211 | double temp1 = gaussianExponentA*xyzA[piDirection] - gaussianExponentA*xyzB[piDirection]; | ^~~~~~~~~~~ cndo/Cndo2.cpp:2238:39: warning: ‘piDirectionA’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2238 | value *= gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2262:39: warning: ‘piDirectionB’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2262 | value *= gaussianExponentA*xyzA[piDirectionB] - gaussianExponentA*xyzB[piDirectionB]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3631:36: warning: ‘anotherAxis’ may be used uninitialized in this function [-Wmaybe-uninitialized] 3631 | value *= -8.0*gauMultAB*dxyz[anotherAxis] | ^~~~~~~~~~~ cndo/Cndo2.cpp:3103:82: warning: ‘anotherAxis2’ may be used uninitialized in this function [-Wmaybe-uninitialized] 3103 | value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3102:34: warning: ‘anotherAxis1’ may be used uninitialized in this function [-Wmaybe-uninitialized] 3102 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3052:81: warning: ‘anotherAxis2’ may be used uninitialized in this function [-Wmaybe-uninitialized] 3052 | value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3051:34: warning: ‘anotherAxis1’ may be used uninitialized in this function [-Wmaybe-uninitialized] 3051 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2882:33: warning: ‘anotherAxis’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2882 | *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB; | ^~~~~~~~~~~ cndo/Cndo2.cpp:2596:55: warning: ‘dOrbital’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2596 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ 2597 | valenceOrbitalA, | ~~~~~~~~~~~~~~~~ 2598 | gaussianExponentA, | ~~~~~~~~~~~~~~~~~~ 2599 | atomTypeB, | ~~~~~~~~~~ 2600 | dOrbital, | ~~~~~~~~~ 2601 | gaussianExponentB, | ~~~~~~~~~~~~~~~~~~ 2602 | dxyz[XAxis], | ~~~~~~~~~~~~ 2603 | dxyz[YAxis], | ~~~~~~~~~~~~ 2604 | dxyz[ZAxis], | ~~~~~~~~~~~~ 2605 | rAB, | ~~~~ 2606 | overlapSASB); | ~~~~~~~~~~~~ cndo/Cndo2.cpp:2528:55: warning: ‘dOrbital’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2528 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ 2529 | dOrbital, | ~~~~~~~~~ 2530 | gaussianExponentA, | ~~~~~~~~~~~~~~~~~~ 2531 | atomTypeB, | ~~~~~~~~~~ 2532 | valenceOrbitalB, | ~~~~~~~~~~~~~~~~ 2533 | gaussianExponentB, | ~~~~~~~~~~~~~~~~~~ 2534 | dxyz[XAxis], | ~~~~~~~~~~~~ 2535 | dxyz[YAxis], | ~~~~~~~~~~~~ 2536 | dxyz[ZAxis], | ~~~~~~~~~~~~ 2537 | rAB, | ~~~~ 2538 | overlapSASB); | ~~~~~~~~~~~~ cndo/Cndo2.cpp:2470:40: warning: ‘anotherAxis2’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2470:21: warning: ‘anotherAxis1’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2435:40: warning: ‘anotherAxis2’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2435:21: warning: ‘anotherAxis1’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2399:21: warning: ‘anotherAxis’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2399 | *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~ cndo/Cndo2.cpp:2348:39: warning: ‘anotherAxis’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2348 | *gaussianExponentB*dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~ cndo/Cndo2.cpp:2169:55: warning: ‘pOrbital’ may be used uninitialized in this function [-Wmaybe-uninitialized] 2169 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ 2170 | valenceOrbitalA, | ~~~~~~~~~~~~~~~~ 2171 | gaussianExponentA, | ~~~~~~~~~~~~~~~~~~ 2172 | atomTypeB, | ~~~~~~~~~~ 2173 | pOrbital, | ~~~~~~~~~ 2174 | gaussianExponentB, | ~~~~~~~~~~~~~~~~~~ 2175 | dxyz[XAxis], | ~~~~~~~~~~~~ 2176 | dxyz[YAxis], | ~~~~~~~~~~~~ 2177 | dxyz[ZAxis], | ~~~~~~~~~~~~ 2178 | rAB, | ~~~~ 2179 | overlapSASB); | ~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -fopenmp -O2 -fopenmp -c indo/Indo.cpp: In member function ‘virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const’: indo/Indo.cpp:197:10: warning: unused variable ‘atomA’ [-Wunused-variable] 197 | Atom* atomA; | ^~~~~ indo/Indo.cpp:198:10: warning: unused variable ‘atomB’ [-Wunused-variable] 198 | Atom* atomB;; | ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -fopenmp -O2 -fopenmp -c In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, from zindo/ZindoS.cpp:30: /usr/include/boost/bind.hpp:36:1: note: ‘#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.’ 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const’: zindo/ZindoS.cpp:265:20: warning: unused variable ‘rAB’ [-Wunused-variable] 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const’: zindo/ZindoS.cpp:764:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 764 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const’: zindo/ZindoS.cpp:878:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 878 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const’: zindo/ZindoS.cpp:939:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 939 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:898:31: warning: unused variable ‘rhsElectronicStructure’ [-Wunused-variable] 898 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::CalcCISProperties()’: zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1248 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1095:8: warning: unused variable ‘numberOcc’ [-Wunused-variable] 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; | ^~~~~~~~~ zindo/ZindoS.cpp:1096:8: warning: unused variable ‘numberActiveOcc’ [-Wunused-variable] 1096 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1097:8: warning: unused variable ‘numberActiveVir’ [-Wunused-variable] 1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const’: zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1452 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1490 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1528 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1568 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const’: zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1652 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1685 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const’: zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1717 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1728 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const’: zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1763 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1780 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::OutputCISResults() const’: zindo/ZindoS.cpp:1793:8: warning: unused variable ‘numberActiveOcc’ [-Wunused-variable] 1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1794:8: warning: unused variable ‘numberActiveVir’ [-Wunused-variable] 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::OutputCISMulliken() const’: zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1963 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const’: zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 1987 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const’: zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 2120 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::DoCISDavidson()’: zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 2268 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 2304 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:2133:8: warning: unused variable ‘numberOcc’ [-Wunused-variable] 2133 | int numberOcc = Parameters::GetInstance()->GetActiveOccCIS(); | ^~~~~~~~~ zindo/ZindoS.cpp:2134:8: warning: unused variable ‘numberVir’ [-Wunused-variable] 2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const’: zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 2402 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)’: zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2730 | for(int n=0; n&)’: zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2814 | for(int n=0; n&, const std::vector&, int, int) const’: zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2893 | for(int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2900 | for(int i=0; i&, const std::vector&) const’: zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 3050 | for(int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 3080 | for(int i=0; imolecule->GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcXiMatrices(double**, double**, int, const double* const*) const’: zindo/ZindoS.cpp:3246:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3246 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3268 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector&, const std::vector&) const’: zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 3296 | for(int i=0; i&) const’: zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3342 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector&, const std::vector&) const’: zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3403 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector&)’: zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 3753 | for(int n=0; n::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 3763 | for(int n=0; nmolecule->GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3819 | catch(MolDSException ex){ | ^~ In file included from zindo/ZindoS.cpp:36: zindo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: zindo/ZindoS.cpp:97:65: required from here zindo/../base/MallocerFreer.h:183:10: warning: unused variable ‘p1d’ [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ zindo/../base/MallocerFreer.h:183:22: warning: unused variable ‘p2d’ [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ zindo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: zindo/ZindoS.cpp:143:67: required from here zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ zindo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: zindo/ZindoS.cpp:837:85: required from here zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ zindo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: zindo/ZindoS.cpp:1104:119: required from here zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’: zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 54 | for(molds_mpi_int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 40 | for(molds_mpi_int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 69 | for(molds_mpi_int i=0; iGetRank(); | ^~~~~~~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]’: zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 110 | catch(MolDS_base::MolDSException ex){ | ^~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]’: zindo/../mpi/MpiProcess.h:53:32: required from ‘void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]’: zindo/../mpi/MpiProcess.h:39:32: required from ‘void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ zindo/ZindoS.cpp:1276:129: required from here zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]’: zindo/../mpi/MpiProcess.h:105:25: required from ‘void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]’ zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 92 | for(molds_mpi_int i=0; i + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.’ 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ mndo/Mndo.cpp: In member function ‘virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const’: mndo/Mndo.cpp:730:37: warning: unused variable ‘orbitalSigma’ [-Wunused-variable] 730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); | ^~~~~~~~~~~~ mndo/Mndo.cpp: In member function ‘virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const’: mndo/Mndo.cpp:885:46: warning: unused variable ‘orbitalSigma’ [-Wunused-variable] 885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); | ^~~~~~~~~~~~ mndo/Mndo.cpp:969:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 969 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const’: mndo/Mndo.cpp:1839:20: warning: unused variable ‘firstAOIndexA’ [-Wunused-variable] 1839 | int firstAOIndexA = atomA.GetFirstAOIndex(); | ^~~~~~~~~~~~~ mndo/Mndo.cpp:1840:20: warning: unused variable ‘lastAOIndexA’ [-Wunused-variable] 1840 | int lastAOIndexA = atomA.GetLastAOIndex(); | ^~~~~~~~~~~~ mndo/Mndo.cpp:1932:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1932 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp:1962:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 1962 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const’: mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2022 | for(int k=0; k&, const std::vector&) const’: mndo/Mndo.cpp:2090:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 2090 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const’: mndo/Mndo.cpp:2114:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 2114 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const’: mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2192 | for(int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2194 | if(i&, const std::vector&) const’: mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2393 | if(i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2407 | for(int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2410 | for(int j=0; j::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2422 | for(int j=0; j&)’: mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2757 | for(int n=0; n::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 2770 | for(int n=0; nGetHeadRank(); | ^~~~~~~~~~~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const’: mndo/Mndo.cpp:3742:34: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 3742 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp:3693:8: warning: unused variable ‘mpiHeadRank’ [-Wunused-variable] 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); | ^~~~~~~~~~~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const’: mndo/Mndo.cpp:4284:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 4284 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const’: mndo/Mndo.cpp:4538:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 4538 | catch(MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: mndo/Mndo.cpp:99:54: required from here mndo/../base/MallocerFreer.h:183:10: warning: unused variable ‘p1d’ [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ mndo/../base/MallocerFreer.h:183:22: warning: unused variable ‘p2d’ [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: mndo/Mndo.cpp:121:61: required from here mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 263 | catch(MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]’: mndo/Mndo.cpp:134:56: required from here mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ mndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: mndo/Mndo.cpp:144:93: required from here mndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’: mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 54 | for(molds_mpi_int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 40 | for(molds_mpi_int i=0; i::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i; MolDS_mpi::molds_mpi_int = long int]’: mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 110 | catch(MolDS_base::MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:38: mndo/../mpi/AsyncCommunicator.h: In instantiation of ‘void MolDS_mpi::AsyncCommunicator::Run() [with T = double]’: mndo/Mndo.cpp:3577:113: required from here mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 62 | catch(MolDS_base::MolDSException ex){ | ^~ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable ‘mpiRank’ [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]’: mndo/../mpi/MpiProcess.h:53:32: required from ‘void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ mndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]’: mndo/../mpi/MpiProcess.h:39:32: required from ‘void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]’ mndo/Mndo.cpp:997:102: required from here mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of ‘num’ from ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} to ‘int’ [-Wnarrowing] In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]’: mndo/../mpi/MpiProcess.h:105:25: required from ‘void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]’ mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: ‘MolDS_mpi::molds_mpi_int’ {aka ‘long int’} and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 92 | for(molds_mpi_int i=0; itheory); | ^~~~~~ am1/Am1.cpp:148:11: warning: unused variable ‘alphaB’ [-Wunused-variable] 148 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp: In member function ‘virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const’: am1/Am1.cpp:179:11: warning: unused variable ‘alphaA’ [-Wunused-variable] 179 | double alphaA = atomA.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp:180:11: warning: unused variable ‘alphaB’ [-Wunused-variable] 180 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp: In member function ‘virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const’: am1/Am1.cpp:220:11: warning: unused variable ‘alphaA’ [-Wunused-variable] 220 | double alphaA = atomA.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp:221:11: warning: unused variable ‘alphaB’ [-Wunused-variable] 221 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -fopenmp -O2 -fopenmp -c pm3/Pm3Pddg.cpp: In member function ‘virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const’: pm3/Pm3Pddg.cpp:213:11: warning: unused variable ‘pddgExponent’ [-Wunused-variable] 213 | double pddgExponent = -10.0; | ^~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -fopenmp -O2 -fopenmp -c md/MD.cpp: In member function ‘void MolDS_md::MD::DoMD()’: md/MD.cpp:81:11: warning: unused variable ‘time’ [-Wunused-variable] 81 | double time = 0.0; | ^~~~ md/MD.cpp: In member function ‘void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)’: md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 244 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -fopenmp -O2 -fopenmp -c rpmd/RPMD.cpp: In member function ‘void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)’: rpmd/RPMD.cpp:169:11: warning: unused variable ‘kB’ [-Wunused-variable] 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); | ^~ rpmd/RPMD.cpp:171:8: warning: unused variable ‘numAtom’ [-Wunused-variable] 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); | ^~~~~~~ rpmd/RPMD.cpp: In member function ‘void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)’: rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -fopenmp -O2 -fopenmp -c nasco/NASCO.cpp: In member function ‘void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)’: nasco/NASCO.cpp:169:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 169 | catch(MolDSException ex){ | ^~ nasco/NASCO.cpp:93:11: warning: unused variable ‘time’ [-Wunused-variable] 93 | double time = 0.0; | ^~~~ nasco/NASCO.cpp: In member function ‘void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)’: nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 315 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from nasco/NASCO.cpp:34: nasco/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: nasco/NASCO.cpp:340:103: required from here nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/Optimizer.cpp: In member function ‘void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const’: optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: ‘int’ and ‘std::vector::size_type’ {aka ‘long unsigned int’} [-Wsign-compare] 118 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/ConjugateGradient.cpp: In member function ‘virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const’: optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ In file included from optimization/ConjugateGradient.cpp:34: optimization/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: optimization/ConjugateGradient.cpp:91:113: required from here optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/BFGS.cpp: In member function ‘virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const’: optimization/BFGS.cpp:215:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 215 | catch(MolDSException ex){ | ^~ optimization/BFGS.cpp:123:13: warning: unused variable ‘vectorOldCoordinates’ [-Wunused-variable] 123 | double* vectorOldCoordinates = NULL; | ^~~~~~~~~~~~~~~~~~~~ optimization/BFGS.cpp: In member function ‘void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const’: optimization/BFGS.cpp:302:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 302 | catch(MolDSException ex){ | ^~ optimization/BFGS.cpp: In member function ‘void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const’: optimization/BFGS.cpp:344:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 344 | catch(MolDSException ex){ | ^~ optimization/BFGS.cpp: In member function ‘void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const’: optimization/BFGS.cpp:476:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 476 | catch(MolDSException ex) | ^~ In file included from optimization/BFGS.cpp:37: optimization/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: optimization/BFGS.cpp:130:80: required from here optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/GEDIIS.cpp: In member function ‘virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const’: optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 153 | catch(MolDSException ex){ | ^~ optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 237 | catch(MolDSException ex){ | ^~ optimization/GEDIIS.cpp:98:13: warning: unused variable ‘vectorOldCoordinates’ [-Wunused-variable] 98 | double* vectorOldCoordinates = NULL; | ^~~~~~~~~~~~~~~~~~~~ optimization/GEDIIS.cpp: In member function ‘void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)’: optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: ‘std::__cxx11::list::size_type’ {aka ‘long unsigned int’} and ‘const int’ [-Wsign-compare] 277 | if(this->entryList.size() > this->maxEntryCount){ | ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ In file included from optimization/GEDIIS.cpp:49: optimization/GEDIIS.h: In constructor ‘MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)’: optimization/GEDIIS.h:61:19: warning: ‘MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy’ will be initialized after [-Wreorder] 61 | double energy; | ^~~~~~ optimization/GEDIIS.h:60:19: warning: ‘int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms’ [-Wreorder] 60 | int numAtoms; | ^~~~~~~~ optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] 287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy, | ^~~~~~ optimization/GEDIIS.cpp: In member function ‘void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)’: optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 367 | catch(MolDSException ex){ | ^~ In file included from optimization/GEDIIS.cpp:36: optimization/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]’: optimization/GEDIIS.cpp:109:80: required from here optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::Run(int, char**)’: base/MolDS.cpp:73:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 73 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:167:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 167 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:179:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 179 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:191:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 191 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:202:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 202 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:213:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 213 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:224:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 224 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:234:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 234 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:244:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 244 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function ‘void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const’: base/MolDS.cpp:254:25: warning: catching polymorphic type ‘class MolDS_base::MolDSException’ by value [-Wcatch-value=] 254 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -o molds -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lstdc++ -lm -lpthread -lgomp -L/usr/lib/lapack/ -llapacke -lmpi -lmpi_cxx -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/build/molds-tlZiNB/molds-0.3.1/src' make[1]: Leaving directory '/build/molds-tlZiNB/molds-0.3.1' debian/rules override_dh_auto_test make[1]: Entering directory '/build/molds-tlZiNB/molds-0.3.1' (cd test; ruby Test_Of_MolDS.rb 2>&1 | grep -v Detect.OpenMP.Loop) ***************************************** *** *** *** *** *** Start Test for MolDS *** *** *** *** Powered by Ruby *** ***************************************** MD5 sum of the molds to be tested: 3dda46a8bc7a97a004ae43e351ae4b91 ../src/molds --------------------------------------------------- ----------- Test of principal axes -------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_principal.in > temp.dat command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Principal Axis: 1.740636e+07 -5.442575e-01 6.600231e-01 5.178351e-01 9.548902e+03 -2.880087e-01 3.492692e-01 2.740265e-01 < Principal Axis: 4.443944e+07 6.275393e-02 -5.835053e-01 8.096811e-01 2.437890e+04 3.320795e-02 -3.087777e-01 4.284648e-01 > Principal Axis: 1.740636e+07 -5.442575e-01 1.475525e+07 1.056294e+07 9.548902e+03 -2.880087e-01 7.808139e+06 5.589665e+06 > Principal Axis: 4.443944e+07 -6.275393e-02 5.835053e-01 7.574270e+06 2.437890e+04 -3.320795e-02 3.087777e-01 4.008131e+06 --------------------------------------------------- ----------- Test of rotate ---------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_rot120.in > temp.dat command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of translate ------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_translate.in > temp.dat command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ---------- Test of CNDO2/HF --------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563239dbc18f] > ../src/molds(+0x2a302) [0x563239dbc302] > ../src/molds(+0x1edc5) [0x563239db0dc5] > ../src/molds(+0xf2e3f) [0x563239e84e3f] > ../src/molds(+0xf3628) [0x563239e85628] > ../src/molds(+0x29292) [0x563239dbb292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fedd7dfcd0a] > ../src/molds(+0x2939a) [0x563239dbb39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bd3736c18f] > ../src/molds(+0x2a302) [0x55bd3736c302] > ../src/molds(+0x1edc5) [0x55bd37360dc5] > ../src/molds(+0xf2e3f) [0x55bd37434e3f] > ../src/molds(+0xf3628) [0x55bd37435628] > ../src/molds(+0x29292) [0x55bd3736b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fdff3527d0a] > ../src/molds(+0x2939a) [0x55bd3736b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55db33a1718f] > ../src/molds(+0x2a302) [0x55db33a17302] > ../src/molds(+0x1edc5) [0x55db33a0bdc5] > ../src/molds(+0xf2e3f) [0x55db33adfe3f] > ../src/molds(+0xf3628) [0x55db33ae0628] > ../src/molds(+0x29292) [0x55db33a16292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f52d1618d0a] > ../src/molds(+0x2939a) [0x55db33a1639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.671333e+01 7.269124e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d744a4f18f] > ../src/molds(+0x2a302) [0x55d744a4f302] > ../src/molds(+0x1edc5) [0x55d744a43dc5] > ../src/molds(+0xf2e3f) [0x55d744b17e3f] > ../src/molds(+0xf3628) [0x55d744b18628] > ../src/molds(+0x29292) [0x55d744a4e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f16bab79d0a] > ../src/molds(+0x2939a) [0x55d744a4e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.671333e+01 7.269124e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55991daea18f] > ../src/molds(+0x2a302) [0x55991daea302] > ../src/molds(+0x1edc5) [0x55991dadedc5] > ../src/molds(+0xf2e3f) [0x55991dbb2e3f] > ../src/molds(+0xf3628) [0x55991dbb3628] > ../src/molds(+0x29292) [0x55991dae9292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0534c71d0a] > ../src/molds(+0x2939a) [0x55991dae939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.671333e+01 7.269124e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55806454218f] > ../src/molds(+0x2a302) [0x558064542302] > ../src/molds(+0x1edc5) [0x558064536dc5] > ../src/molds(+0xf2e3f) [0x55806460ae3f] > ../src/molds(+0xf3628) [0x55806460b628] > ../src/molds(+0x29292) [0x558064541292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f922e735d0a] > ../src/molds(+0x2939a) [0x55806454139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.853370e-01 -2.681260e+01 < Energy of MO: 1 occ -6.480906e-01 -1.763558e+01 < Energy of MO: 2 occ -5.696289e-01 -1.550052e+01 < Energy of MO: 3 occ -4.903856e-01 -1.334418e+01 < Energy of MO: 4 unocc 7.347058e-02 1.999252e+00 < Energy of MO: 5 unocc 8.208075e-02 2.233549e+00 < Energy of MO: 6 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 7 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 8 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 9 unocc 2.473124e-01 6.729766e+00 < Energy of MO: 10 unocc 2.959980e-01 8.054581e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.234141e+01 -3.358296e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03 < Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558364d2618f] > ../src/molds(+0x2a302) [0x558364d26302] > ../src/molds(+0x1edc5) [0x558364d1adc5] > ../src/molds(+0xf2e3f) [0x558364deee3f] > ../src/molds(+0xf3628) [0x558364def628] > ../src/molds(+0x29292) [0x558364d25292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1daa3c7d0a] > ../src/molds(+0x2939a) [0x558364d2539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.853370e-01 -2.681260e+01 < Energy of MO: 1 occ -6.480906e-01 -1.763558e+01 < Energy of MO: 2 occ -5.696289e-01 -1.550052e+01 < Energy of MO: 3 occ -4.903856e-01 -1.334418e+01 < Energy of MO: 4 unocc 7.347058e-02 1.999252e+00 < Energy of MO: 5 unocc 8.208075e-02 2.233549e+00 < Energy of MO: 6 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 7 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 8 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 9 unocc 2.473124e-01 6.729766e+00 < Energy of MO: 10 unocc 2.959980e-01 8.054581e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.234141e+01 -3.358296e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03 < Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x555bd255618f] > ../src/molds(+0x2a302) [0x555bd2556302] > ../src/molds(+0x1edc5) [0x555bd254adc5] > ../src/molds(+0xf2e3f) [0x555bd261ee3f] > ../src/molds(+0xf3628) [0x555bd261f628] > ../src/molds(+0x29292) [0x555bd2555292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f52589f6d0a] > ../src/molds(+0x2939a) [0x555bd255539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.853370e-01 -2.681260e+01 < Energy of MO: 1 occ -6.480906e-01 -1.763558e+01 < Energy of MO: 2 occ -5.696289e-01 -1.550052e+01 < Energy of MO: 3 occ -4.903856e-01 -1.334418e+01 < Energy of MO: 4 unocc 7.347058e-02 1.999252e+00 < Energy of MO: 5 unocc 8.208075e-02 2.233549e+00 < Energy of MO: 6 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 7 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 8 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 9 unocc 2.473124e-01 6.729766e+00 < Energy of MO: 10 unocc 2.959980e-01 8.054581e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.234141e+01 -3.358296e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03 < Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562a26d9f18f] > ../src/molds(+0x2a302) [0x562a26d9f302] > ../src/molds(+0x1edc5) [0x562a26d93dc5] > ../src/molds(+0xf2e3f) [0x562a26e67e3f] > ../src/molds(+0xf3628) [0x562a26e68628] > ../src/molds(+0x29292) [0x562a26d9e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2d5a3aad0a] > ../src/molds(+0x2939a) [0x562a26d9e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ---------- Test of INDO/HF ----------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < INDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 < < ********** DONE: INDO-SCF ********** < < > Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55914ab6e18f] > ../src/molds(+0x2a302) [0x55914ab6e302] > ../src/molds(+0x1edc5) [0x55914ab62dc5] > ../src/molds(+0xf2e3f) [0x55914ac36e3f] > ../src/molds(+0xf3628) [0x55914ac37628] > ../src/molds(+0x29292) [0x55914ab6d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ffad9820d0a] > ../src/molds(+0x2939a) [0x55914ab6d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < INDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 < < ********** DONE: INDO-SCF ********** < < > Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564d8024218f] > ../src/molds(+0x2a302) [0x564d80242302] > ../src/molds(+0x1edc5) [0x564d80236dc5] > ../src/molds(+0xf2e3f) [0x564d8030ae3f] > ../src/molds(+0xf3628) [0x564d8030b628] > ../src/molds(+0x29292) [0x564d80241292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f42acc8dd0a] > ../src/molds(+0x2939a) [0x564d8024139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < INDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 < < ********** DONE: INDO-SCF ********** < < > Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c756d9c18f] > ../src/molds(+0x2a302) [0x55c756d9c302] > ../src/molds(+0x1edc5) [0x55c756d90dc5] > ../src/molds(+0xf2e3f) [0x55c756e64e3f] > ../src/molds(+0xf3628) [0x55c756e65628] > ../src/molds(+0x29292) [0x55c756d9b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9568dc5d0a] > ../src/molds(+0x2939a) [0x55c756d9b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -4.424440e+00 -1.203961e+02 > Energy of MO: 1 occ -3.920778e+00 -1.066907e+02 > Energy of MO: 2 occ -3.846656e+00 -1.046737e+02 > Energy of MO: 3 occ -3.840282e+00 -1.045002e+02 > Energy of MO: 4 occ -3.398267e+00 -9.247228e+01 > Energy of MO: 5 occ -3.140950e+00 -8.547028e+01 > Energy of MO: 6 occ -3.064952e+00 -8.340227e+01 > Energy of MO: 7 unocc -2.992643e+00 -8.143462e+01 > Energy of MO: 8 unocc -2.969836e+00 -8.081401e+01 > Energy of MO: 9 unocc -2.963290e+00 -8.063588e+01 > Energy of MO: 10 unocc -2.511763e+00 -6.834910e+01 > Energy of MO: 11 unocc -2.154243e+00 -5.862041e+01 > Energy of MO: 12 unocc -2.107326e+00 -5.734372e+01 > Energy of MO: 13 unocc -2.100269e+00 -5.715170e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): 3.197000e+00 8.699550e+01 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): 7.715245e+00 -1.486828e-01 1.201598e-01 7.717613e+00 1.961020e+01 -3.779140e-01 3.054158e-01 1.961622e+01 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): 7.742932e+00 -1.373472e-01 1.343042e-01 7.745315e+00 1.968057e+01 -3.491018e-01 3.413673e-01 1.968663e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.118040e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.737234e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -4.424440e+00 -1.203961e+02 > Energy of MO: 1 occ -3.920778e+00 -1.066907e+02 > Energy of MO: 2 occ -3.846656e+00 -1.046737e+02 > Energy of MO: 3 occ -3.840282e+00 -1.045002e+02 > Energy of MO: 4 occ -3.398267e+00 -9.247228e+01 > Energy of MO: 5 occ -3.140950e+00 -8.547028e+01 > Energy of MO: 6 occ -3.064952e+00 -8.340227e+01 > Energy of MO: 7 unocc -2.992643e+00 -8.143462e+01 > Energy of MO: 8 unocc -2.969836e+00 -8.081401e+01 > Energy of MO: 9 unocc -2.963290e+00 -8.063588e+01 > Energy of MO: 10 unocc -2.511763e+00 -6.834910e+01 > Energy of MO: 11 unocc -2.154243e+00 -5.862041e+01 > Energy of MO: 12 unocc -2.107326e+00 -5.734372e+01 > Energy of MO: 13 unocc -2.100269e+00 -5.715170e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): 3.197000e+00 8.699550e+01 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): 7.715245e+00 -1.486828e-01 1.201598e-01 7.717613e+00 1.961020e+01 -3.779140e-01 3.054158e-01 1.961622e+01 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): 7.742932e+00 -1.373472e-01 1.343042e-01 7.745315e+00 1.968057e+01 -3.491018e-01 3.413673e-01 1.968663e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.118040e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.737234e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -4.424440e+00 -1.203961e+02 > Energy of MO: 1 occ -3.920778e+00 -1.066907e+02 > Energy of MO: 2 occ -3.846656e+00 -1.046737e+02 > Energy of MO: 3 occ -3.840282e+00 -1.045002e+02 > Energy of MO: 4 occ -3.398267e+00 -9.247228e+01 > Energy of MO: 5 occ -3.140950e+00 -8.547028e+01 > Energy of MO: 6 occ -3.064952e+00 -8.340227e+01 > Energy of MO: 7 unocc -2.992643e+00 -8.143462e+01 > Energy of MO: 8 unocc -2.969836e+00 -8.081401e+01 > Energy of MO: 9 unocc -2.963290e+00 -8.063588e+01 > Energy of MO: 10 unocc -2.511763e+00 -6.834910e+01 > Energy of MO: 11 unocc -2.154243e+00 -5.862041e+01 > Energy of MO: 12 unocc -2.107326e+00 -5.734372e+01 > Energy of MO: 13 unocc -2.100269e+00 -5.715170e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): 3.197000e+00 8.699550e+01 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): 7.715245e+00 -1.486828e-01 1.201598e-01 7.717613e+00 1.961020e+01 -3.779140e-01 3.054158e-01 1.961622e+01 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): 7.742932e+00 -1.373472e-01 1.343042e-01 7.745315e+00 1.968057e+01 -3.491018e-01 3.413673e-01 1.968663e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.118040e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.737234e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6) < Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7) < Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5) < Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7) < Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6) < Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5) < Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5) < Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6) < Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7) < Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4) < Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5) < Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6) < Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01 < Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01 < Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00 < Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01 < Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01 < Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01 < Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01 < Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02 < Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01 < Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01 < Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01 < Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00 < Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01 < Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00 < Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01 < Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01 < Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01 < Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01 < Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01 < Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01 < Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01 < Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01 < Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01 < Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01 < Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01 < Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01 < Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01 < Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00 < Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00 < Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00 < Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02 < Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02 < Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01 < Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01 < Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55e2de20e18f] > ../src/molds(+0x2a302) [0x55e2de20e302] > ../src/molds(+0x1edc5) [0x55e2de202dc5] > ../src/molds(+0xf2e3f) [0x55e2de2d6e3f] > ../src/molds(+0xf3628) [0x55e2de2d7628] > ../src/molds(+0x29292) [0x55e2de20d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f888856dd0a] > ../src/molds(+0x2939a) [0x55e2de20d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6) < Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7) < Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5) < Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7) < Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6) < Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5) < Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5) < Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6) < Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7) < Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4) < Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5) < Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6) < Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01 < Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01 < Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00 < Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01 < Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01 < Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01 < Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01 < Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02 < Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01 < Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01 < Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01 < Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00 < Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01 < Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00 < Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01 < Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01 < Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01 < Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01 < Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01 < Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01 < Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01 < Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01 < Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01 < Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01 < Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01 < Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01 < Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01 < Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00 < Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00 < Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00 < Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02 < Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02 < Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01 < Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01 < Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x565153e5018f] > ../src/molds(+0x2a302) [0x565153e50302] > ../src/molds(+0x1edc5) [0x565153e44dc5] > ../src/molds(+0xf2e3f) [0x565153f18e3f] > ../src/molds(+0xf3628) [0x565153f19628] > ../src/molds(+0x29292) [0x565153e4f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb65ef2ad0a] > ../src/molds(+0x2939a) [0x565153e4f39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6) < Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7) < Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5) < Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7) < Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6) < Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5) < Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5) < Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6) < Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7) < Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4) < Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5) < Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6) < Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01 < Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01 < Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00 < Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01 < Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01 < Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01 < Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01 < Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02 < Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01 < Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01 < Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01 < Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00 < Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01 < Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00 < Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01 < Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01 < Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01 < Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01 < Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01 < Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01 < Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01 < Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01 < Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01 < Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01 < Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01 < Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01 < Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01 < Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00 < Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00 < Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00 < Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02 < Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02 < Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01 < Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01 < Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x559bf615418f] > ../src/molds(+0x2a302) [0x559bf6154302] > ../src/molds(+0x1edc5) [0x559bf6148dc5] > ../src/molds(+0xf2e3f) [0x559bf621ce3f] > ../src/molds(+0xf3628) [0x559bf621d628] > ../src/molds(+0x29292) [0x559bf6153292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fa50a770d0a] > ../src/molds(+0x2939a) [0x559bf615339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 1 -> 6 3.115753e-01 -6.362438e-03 2.048776e-03 3.116470e-01 7.919455e-01 -1.617171e-02 5.207470e-03 7.921277e-01 > Transition dipole moment: 1 -> 7 1.191785e-02 -2.433651e-04 7.836628e-05 1.192059e-02 3.029215e-02 -6.185726e-04 1.991872e-04 3.029912e-02 > Transition dipole moment: 1 -> 8 -1.585355e-02 3.237332e-04 -1.042457e-04 1.585720e-02 -4.029572e-02 8.228478e-04 -2.649662e-04 4.030499e-02 > Transition dipole moment: 1 -> 9 1.452015e-01 -2.965047e-03 9.547781e-04 1.452349e-01 3.690654e-01 -7.536399e-03 2.426804e-03 3.691503e-01 > Transition dipole moment: 1 -> 10 5.678518e-03 -1.159566e-04 3.733932e-05 5.679824e-03 1.443335e-02 -2.947324e-04 9.490711e-05 1.443668e-02 > Transition dipole moment: 1 -> 11 -2.023206e-04 4.131432e-06 -1.330367e-06 2.023671e-04 -5.142477e-04 1.050106e-05 -3.381457e-06 5.143660e-04 > Transition dipole moment: 1 -> 12 -1.645333e-02 3.359808e-04 -1.081896e-04 1.645712e-02 -4.182021e-02 8.539782e-04 -2.749905e-04 4.182983e-02 > Transition dipole moment: 1 -> 13 -5.599247e-03 1.143379e-04 -3.681807e-05 5.600535e-03 -1.423187e-02 2.906180e-04 -9.358223e-05 1.423514e-02 > Transition dipole moment: 1 -> 14 -9.527873e-03 1.945613e-04 -6.265091e-05 9.530065e-03 -2.421744e-02 4.945257e-04 -1.592428e-04 2.422301e-02 > Transition dipole moment: 1 -> 15 5.569576e-04 -1.137320e-05 3.662297e-06 5.570857e-04 1.415645e-03 -2.890780e-05 9.308633e-06 1.415971e-03 > Transition dipole moment: 1 -> 16 -1.790925e-03 3.657109e-05 -1.177630e-05 1.791337e-03 -4.552078e-03 9.295446e-05 -2.993237e-05 4.553125e-03 > Transition dipole moment: 1 -> 17 1.147362e-04 -2.342940e-06 7.544526e-07 1.147626e-04 2.916304e-04 -5.955160e-06 1.917628e-06 2.916975e-04 > Transition dipole moment: 1 -> 18 1.244337e-04 -2.540963e-06 8.182185e-07 1.244623e-04 3.162789e-04 -6.458486e-06 2.079704e-06 3.163516e-04 > Transition dipole moment: 1 -> 19 -1.582914e-02 3.232346e-04 -1.040852e-04 1.583278e-02 -4.023367e-02 8.215807e-04 -2.645581e-04 4.024293e-02 > Transition dipole moment: 1 -> 20 -4.993849e-03 1.019755e-04 -3.283726e-05 4.994998e-03 -1.269310e-02 2.591960e-04 -8.346400e-05 1.269602e-02 > Transition dipole moment: 1 -> 21 -7.015403e-04 1.432561e-05 -4.613007e-06 7.017018e-04 -1.783138e-03 3.641208e-05 -1.172510e-05 1.783548e-03 > Transition dipole moment: 1 -> 22 -4.024708e-05 8.218546e-07 -2.646463e-07 4.025634e-05 -1.022979e-04 2.088946e-06 -6.726640e-07 1.023214e-04 > Transition dipole moment: 1 -> 23 -6.709991e-05 1.370195e-06 -4.412182e-07 6.711535e-05 -1.705510e-04 3.482690e-06 -1.121465e-06 1.705902e-04 > Transition dipole moment: 1 -> 24 -2.285577e-05 4.667199e-07 -1.502890e-07 2.286102e-05 -5.809357e-05 1.186284e-06 -3.819966e-07 5.810694e-05 > Transition dipole moment: 1 -> 25 -9.571230e-06 1.954467e-07 -6.293601e-08 9.573432e-06 -2.432765e-05 4.967761e-07 -1.599674e-07 2.433324e-05 > Transition dipole moment: 1 -> 26 3.246153e-05 -6.628719e-07 2.134521e-07 3.246900e-05 8.250901e-05 -1.684853e-06 5.425413e-07 8.252799e-05 > Transition dipole moment: 1 -> 27 2.725636e-04 -5.565811e-06 1.792253e-06 2.726263e-04 6.927877e-04 -1.414688e-05 4.555454e-06 6.929471e-04 > Transition dipole moment: 1 -> 28 -6.114460e-05 1.248587e-06 -4.020588e-07 6.115867e-05 -1.554141e-04 3.173591e-06 -1.021932e-06 1.554499e-04 > Transition dipole moment: 1 -> 29 1.182519e-05 -2.414732e-07 7.775704e-08 1.182791e-05 3.005665e-05 -6.137637e-07 1.976387e-07 3.006357e-05 > Transition dipole moment: 1 -> 30 4.658948e-04 -9.513677e-06 3.063510e-06 4.660020e-04 1.184187e-03 -2.418136e-05 7.786667e-06 1.184459e-03 > Transition dipole moment: 1 -> 31 4.354693e-03 -8.892383e-05 2.863446e-05 4.355695e-03 1.106853e-02 -2.260219e-04 7.278156e-05 1.107108e-02 > Transition dipole moment: 1 -> 32 1.417598e-03 -2.894766e-05 9.321470e-06 1.417924e-03 3.603174e-03 -7.357764e-05 2.369282e-05 3.604003e-03 > Transition dipole moment: 1 -> 33 4.569702e-03 -9.331436e-05 3.004826e-05 4.570754e-03 1.161503e-02 -2.371815e-04 7.637508e-05 1.161770e-02 > Transition dipole moment: 1 -> 34 1.438115e-03 -2.936664e-05 9.456385e-06 1.438446e-03 3.655325e-03 -7.464257e-05 2.403574e-05 3.656166e-03 > Transition dipole moment: 1 -> 35 -5.301858e-04 1.082651e-05 -3.486258e-06 5.303078e-04 -1.347598e-03 2.751826e-05 -8.861186e-06 1.347908e-03 > Transition dipole moment: 1 -> 36 3.441192e-06 -7.026992e-08 2.262770e-08 3.441983e-06 8.746639e-06 -1.786083e-07 5.751388e-08 8.748651e-06 > Transition dipole moment: 1 -> 37 -4.886443e-04 9.978228e-06 -3.213101e-06 4.887568e-04 -1.242010e-03 2.536213e-05 -8.166889e-06 1.242296e-03 > Transition dipole moment: 1 -> 38 -6.438984e-04 1.314855e-05 -4.233980e-06 6.440465e-04 -1.636627e-03 3.342029e-05 -1.076171e-05 1.637003e-03 > Transition dipole moment: 1 -> 39 1.119375e-04 -2.285788e-06 7.360493e-07 1.119632e-04 2.845167e-04 -5.809896e-06 1.870851e-06 2.845822e-04 > Transition dipole moment: 1 -> 40 -1.820469e-04 3.717440e-06 -1.197057e-06 1.820888e-04 -4.627173e-04 9.448792e-06 -3.042616e-06 4.628237e-04 > Transition dipole moment: 1 -> 41 8.357829e-05 -1.706688e-06 5.495725e-07 8.359752e-05 2.124349e-04 -4.337968e-06 1.396874e-06 2.124838e-04 > Transition dipole moment: 1 -> 42 2.794647e-04 -5.706734e-06 1.837632e-06 2.795290e-04 7.103287e-04 -1.450507e-05 4.670795e-06 7.104921e-04 > Transition dipole moment: 1 -> 43 8.759910e-05 -1.788794e-06 5.760115e-07 8.761926e-05 2.226548e-04 -4.546661e-06 1.464075e-06 2.227060e-04 > Transition dipole moment: 1 -> 44 -7.572062e-06 1.546232e-07 -4.979040e-08 7.573805e-06 -1.924627e-05 3.930131e-07 -1.265546e-07 1.925069e-05 > Transition dipole moment: 1 -> 45 2.115027e-06 -4.318932e-08 1.390744e-08 2.115513e-06 5.375862e-06 -1.097763e-07 3.534920e-08 5.377099e-06 > Transition dipole moment: 1 -> 46 1.294502e-04 -2.643403e-06 8.512051e-07 1.294800e-04 3.290297e-04 -6.718861e-06 2.163548e-06 3.291054e-04 > Transition dipole moment: 1 -> 47 -8.657138e-05 1.767807e-06 -5.692536e-07 8.659130e-05 -2.200425e-04 4.493319e-06 -1.446899e-06 2.200932e-04 > Transition dipole moment: 1 -> 48 -4.648857e-05 9.493071e-07 -3.056874e-07 4.649926e-05 -1.181622e-04 2.412898e-06 -7.769801e-07 1.181894e-04 > Transition dipole moment: 1 -> 49 1.677689e-05 -3.425879e-07 1.103171e-07 1.678075e-05 4.264261e-05 -8.707717e-07 2.803982e-07 4.265242e-05 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 2 -> 6 9.476577e-03 -1.935259e-04 6.231167e-05 9.478758e-03 2.408706e-02 -4.918937e-04 1.583805e-04 2.409260e-02 > Transition dipole moment: 2 -> 7 2.574945e-04 -5.036151e-06 1.729183e-06 2.575496e-04 6.544859e-04 -1.280062e-05 4.395145e-06 6.546258e-04 > Transition dipole moment: 2 -> 8 -4.846240e-04 9.901905e-06 -3.185728e-06 4.847356e-04 -1.231792e-03 2.516814e-05 -8.097314e-06 1.232075e-03 > Transition dipole moment: 2 -> 9 4.414564e-03 -9.014829e-05 2.902784e-05 4.415580e-03 1.122070e-02 -2.291341e-04 7.378142e-05 1.122329e-02 > Transition dipole moment: 2 -> 10 1.731834e-04 -3.537662e-06 1.138577e-06 1.732233e-04 4.401885e-04 -8.991841e-06 2.893976e-06 4.402898e-04 > Transition dipole moment: 2 -> 11 1.244272e-06 -4.107210e-08 5.639856e-09 1.244963e-06 3.162625e-06 -1.043949e-07 1.433509e-08 3.164380e-06 > Transition dipole moment: 2 -> 12 -5.009630e-04 1.023154e-05 -3.293816e-06 5.010783e-04 -1.273321e-03 2.600599e-05 -8.372047e-06 1.273614e-03 > Transition dipole moment: 2 -> 13 -1.629141e-04 3.311309e-06 -1.073753e-06 1.629513e-04 -4.140864e-04 8.416510e-06 -2.729208e-06 4.141809e-04 > Transition dipole moment: 2 -> 14 -2.917145e-04 5.961318e-06 -1.917460e-06 2.917817e-04 -7.414644e-04 1.515216e-05 -4.873697e-06 7.416352e-04 > Transition dipole moment: 2 -> 15 1.700256e-05 -3.473504e-07 1.117760e-07 1.700648e-05 4.321621e-05 -8.828767e-07 2.841063e-07 4.322616e-05 > Transition dipole moment: 2 -> 16 -5.445113e-05 1.111931e-06 -3.580413e-07 5.446366e-05 -1.384010e-04 2.826248e-06 -9.100504e-07 1.384328e-04 > Transition dipole moment: 2 -> 17 6.228283e-06 -1.329888e-07 4.001217e-08 6.229832e-06 1.583072e-05 -3.380238e-07 1.017008e-07 1.583466e-05 > Transition dipole moment: 2 -> 18 7.992268e-06 -1.721221e-07 5.110625e-08 7.994285e-06 2.031432e-05 -4.374908e-07 1.298992e-07 2.031945e-05 > Transition dipole moment: 2 -> 19 -4.811696e-04 9.825620e-06 -3.163946e-06 4.812803e-04 -1.223011e-03 2.497424e-05 -8.041950e-06 1.223293e-03 > Transition dipole moment: 2 -> 20 -1.518141e-04 3.100113e-06 -9.982538e-07 1.518490e-04 -3.858729e-04 7.879703e-06 -2.537309e-06 3.859617e-04 > Transition dipole moment: 2 -> 21 -2.128060e-05 4.344614e-07 -1.399466e-07 2.128549e-05 -5.408990e-05 1.104291e-06 -3.557088e-07 5.410234e-05 > Transition dipole moment: 2 -> 22 -3.499060e-06 7.627237e-08 -2.222590e-08 3.499962e-06 -8.893726e-06 1.938651e-07 -5.649262e-08 8.896018e-06 > Transition dipole moment: 2 -> 23 -2.038440e-06 4.162289e-08 -1.340425e-08 2.038909e-06 -5.181199e-06 1.057949e-07 -3.407022e-08 5.182391e-06 > Transition dipole moment: 2 -> 24 -1.406605e-06 3.023120e-08 -9.004473e-09 1.406959e-06 -3.575235e-06 7.684006e-08 -2.288709e-08 3.576133e-06 > Transition dipole moment: 2 -> 25 -2.910316e-07 5.943136e-09 -1.913657e-09 2.910986e-07 -7.397288e-07 1.510595e-08 -4.864033e-09 7.398990e-07 > Transition dipole moment: 2 -> 26 1.126049e-06 -2.328930e-08 7.356485e-09 1.126314e-06 2.862131e-06 -5.919552e-08 1.869832e-08 2.862804e-06 > Transition dipole moment: 2 -> 27 8.625021e-06 -1.768450e-07 5.659731e-08 8.627019e-06 2.192262e-05 -4.494952e-07 1.438560e-07 2.192770e-05 > Transition dipole moment: 2 -> 28 -1.955943e-06 4.014699e-08 -1.282792e-08 1.956397e-06 -4.971511e-06 1.020435e-07 -3.260532e-08 4.972665e-06 > Transition dipole moment: 2 -> 29 4.839431e-07 -1.014595e-08 3.139390e-09 4.840596e-07 1.230061e-06 -2.578845e-08 7.979535e-09 1.230357e-06 > Transition dipole moment: 2 -> 30 1.591532e-05 -3.287093e-07 1.040490e-07 1.591906e-05 4.045273e-05 -8.354959e-07 2.644663e-07 4.046222e-05 > Transition dipole moment: 2 -> 31 1.323587e-04 -2.702773e-06 8.703336e-07 1.323892e-04 3.364223e-04 -6.869765e-06 2.212168e-06 3.364997e-04 > Transition dipole moment: 2 -> 32 4.288346e-05 -8.752514e-07 2.820531e-07 4.289332e-05 1.089989e-04 -2.224668e-06 7.169077e-07 1.090240e-04 > Transition dipole moment: 2 -> 33 1.389325e-04 -2.837092e-06 9.135468e-07 1.389645e-04 3.531313e-04 -7.211171e-06 2.322005e-06 3.532125e-04 > Transition dipole moment: 2 -> 34 4.359160e-05 -8.898905e-07 2.866805e-07 4.360162e-05 1.107988e-04 -2.261877e-06 7.286692e-07 1.108243e-04 > Transition dipole moment: 2 -> 35 -1.655609e-05 3.390114e-07 -1.087140e-07 1.655992e-05 -4.208140e-05 8.616813e-07 -2.763234e-07 4.209112e-05 > Transition dipole moment: 2 -> 36 -8.163278e-10 2.399858e-10 3.087177e-11 8.514325e-10 -2.074899e-09 6.099831e-10 7.846824e-11 2.164126e-09 > Transition dipole moment: 2 -> 37 -1.447353e-05 2.947484e-07 -9.530183e-08 1.447685e-05 -3.678805e-05 7.491758e-07 -2.422331e-07 3.679648e-05 > Transition dipole moment: 2 -> 38 -1.988095e-05 4.066270e-07 -1.306220e-07 1.988554e-05 -5.053236e-05 1.033543e-06 -3.320080e-07 5.054401e-05 > Transition dipole moment: 2 -> 39 4.314142e-06 -9.002686e-08 2.805444e-08 4.315172e-06 1.096546e-05 -2.288255e-07 7.130728e-08 1.096808e-05 > Transition dipole moment: 2 -> 40 -5.695291e-06 1.166415e-07 -3.739405e-08 5.696608e-06 -1.447599e-05 2.964733e-07 -9.504622e-08 1.447934e-05 > Transition dipole moment: 2 -> 41 3.170786e-06 -6.608332e-08 2.063297e-08 3.171542e-06 8.059336e-06 -1.679671e-07 5.244378e-08 8.061257e-06 > Transition dipole moment: 2 -> 42 1.035185e-05 -2.153209e-07 6.743061e-08 1.035431e-05 2.631178e-05 -5.472913e-07 1.713916e-07 2.631803e-05 > Transition dipole moment: 2 -> 43 2.583958e-06 -5.259812e-08 1.701800e-08 2.584550e-06 6.567768e-06 -1.336911e-07 4.325546e-08 6.569271e-06 > Transition dipole moment: 2 -> 44 -2.421118e-07 4.969282e-09 -1.587910e-09 2.421680e-07 -6.153870e-07 1.263066e-08 -4.036065e-09 6.155298e-07 > Transition dipole moment: 2 -> 45 7.761024e-08 -1.613036e-09 5.057502e-10 7.762865e-08 1.972656e-07 -4.099929e-09 1.285489e-09 1.973124e-07 > Transition dipole moment: 2 -> 46 4.774694e-06 -9.927938e-08 3.110749e-08 4.775827e-06 1.213606e-05 -2.523431e-07 7.906737e-08 1.213894e-05 > Transition dipole moment: 2 -> 47 -2.943495e-06 6.076776e-08 -1.924782e-08 2.944185e-06 -7.481619e-06 1.544563e-07 -4.892308e-08 7.483373e-06 > Transition dipole moment: 2 -> 48 -1.387309e-06 2.827452e-08 -9.131176e-09 1.387627e-06 -3.526189e-06 7.186667e-08 -2.320914e-08 3.526998e-06 > Transition dipole moment: 2 -> 49 5.722773e-07 -1.181803e-08 3.741611e-09 5.724115e-07 1.454584e-06 -3.003845e-08 9.510229e-09 1.454925e-06 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 3 -> 6 7.787649e-02 -9.581102e-04 3.368421e-04 7.788312e-02 1.979423e-01 -2.435274e-03 8.561673e-04 1.979592e-01 > Transition dipole moment: 3 -> 7 -4.454871e-03 2.224203e-04 -5.021343e-05 4.460702e-03 -1.132315e-02 5.653361e-04 -1.276298e-04 1.133798e-02 > Transition dipole moment: 3 -> 8 -2.712641e-03 3.695798e-05 -1.235172e-05 2.712921e-03 -6.894847e-03 9.393783e-05 -3.139494e-05 6.895558e-03 > Transition dipole moment: 3 -> 9 -1.593120e-02 2.100228e-04 -7.307667e-05 1.593275e-02 -4.049307e-02 5.338248e-04 -1.857424e-04 4.049701e-02 > Transition dipole moment: 3 -> 10 1.534313e-03 -1.964623e-05 6.780993e-06 1.534454e-03 3.899837e-03 -4.993574e-05 1.723557e-05 3.900194e-03 > Transition dipole moment: 3 -> 11 1.105715e-03 -2.555063e-05 7.007445e-06 1.106033e-03 2.810448e-03 -6.494324e-05 1.781115e-05 2.811255e-03 > Transition dipole moment: 3 -> 12 1.522199e-02 -1.906003e-04 6.704162e-05 1.522333e-02 3.869045e-02 -4.844577e-04 1.704028e-04 3.869385e-02 > Transition dipole moment: 3 -> 13 2.189040e-02 -2.860198e-04 9.845762e-05 2.189249e-02 5.563985e-02 -7.269899e-04 2.502543e-04 5.564516e-02 > Transition dipole moment: 3 -> 14 1.030879e-02 -1.265232e-04 4.492164e-05 1.030966e-02 2.620233e-02 -3.215900e-04 1.141794e-04 2.620456e-02 > Transition dipole moment: 3 -> 15 9.491179e-05 -1.257236e-06 4.255787e-07 9.492107e-05 2.412418e-04 -3.195577e-06 1.081713e-06 2.412653e-04 > Transition dipole moment: 3 -> 16 -6.479999e-05 6.831561e-07 -2.476535e-07 6.480406e-05 -1.647052e-04 1.736410e-06 -6.294725e-07 1.647155e-04 > Transition dipole moment: 3 -> 17 5.543165e-03 -7.371676e-05 2.515643e-05 5.543712e-03 1.408932e-02 -1.873694e-04 6.394129e-05 1.409071e-02 > Transition dipole moment: 3 -> 18 5.532926e-03 -7.591095e-05 2.553695e-05 5.533505e-03 1.406330e-02 -1.929464e-04 6.490848e-05 1.406477e-02 > Transition dipole moment: 3 -> 19 2.225625e-04 -4.073371e-06 1.335314e-06 2.226038e-04 5.656975e-04 -1.035348e-05 3.394029e-06 5.658024e-04 > Transition dipole moment: 3 -> 20 6.520642e-05 -1.202627e-06 3.956347e-07 6.521871e-05 1.657382e-04 -3.056774e-06 1.005603e-06 1.657695e-04 > Transition dipole moment: 3 -> 21 -3.227991e-04 3.913386e-06 -1.390102e-06 3.228258e-04 -8.204735e-04 9.946838e-06 -3.533288e-06 8.205414e-04 > Transition dipole moment: 3 -> 22 -2.453485e-04 6.666459e-06 -1.736951e-06 2.454452e-04 -6.236138e-04 1.694445e-05 -4.414890e-06 6.238596e-04 > Transition dipole moment: 3 -> 23 9.555251e-03 -1.196257e-04 4.200177e-05 9.556092e-03 2.428703e-02 -3.040583e-04 1.067579e-04 2.428917e-02 > Transition dipole moment: 3 -> 24 -7.136258e-05 2.017087e-06 -5.194346e-07 7.139297e-05 -1.813856e-04 5.126926e-06 -1.320271e-06 1.814629e-04 > Transition dipole moment: 3 -> 25 3.009075e-03 -3.767003e-05 1.322652e-05 3.009340e-03 7.648308e-03 -9.574769e-05 3.361846e-05 7.648982e-03 > Transition dipole moment: 3 -> 26 -3.514770e-05 2.223861e-07 -1.148591e-07 3.514859e-05 -8.933656e-05 5.652491e-07 -2.919427e-07 8.933883e-05 > Transition dipole moment: 3 -> 27 2.303420e-04 -3.398557e-06 1.104757e-06 2.303698e-04 5.854712e-04 -8.638271e-06 2.808013e-06 5.855416e-04 > Transition dipole moment: 3 -> 28 -2.038153e-05 4.040085e-07 -1.163991e-07 2.038587e-05 -5.180469e-05 1.026887e-06 -2.958570e-07 5.181571e-05 > Transition dipole moment: 3 -> 29 -4.622986e-06 -1.380034e-07 1.548604e-08 4.625071e-06 -1.175046e-05 -3.507697e-07 3.936160e-08 1.175576e-05 > Transition dipole moment: 3 -> 30 1.804666e-03 -2.532619e-05 8.429900e-06 1.804863e-03 4.587004e-03 -6.437277e-05 2.142667e-05 4.587506e-03 > Transition dipole moment: 3 -> 31 1.090605e-04 -9.890281e-07 3.770906e-07 1.090656e-04 2.772042e-04 -2.513859e-06 9.584688e-07 2.772172e-04 > Transition dipole moment: 3 -> 32 -1.550877e-04 2.386055e-06 -7.740081e-07 1.551079e-04 -3.941936e-04 6.064748e-06 -1.967333e-06 3.942452e-04 > Transition dipole moment: 3 -> 33 -2.632931e-04 3.629657e-06 -1.253410e-06 2.633211e-04 -6.692244e-04 9.225671e-06 -3.185850e-06 6.692956e-04 > Transition dipole moment: 3 -> 34 -1.537513e-04 2.237470e-06 -7.441269e-07 1.537694e-04 -3.907969e-04 5.687082e-06 -1.891382e-06 3.908428e-04 > Transition dipole moment: 3 -> 35 1.018461e-05 5.245904e-07 -7.067890e-08 1.019836e-05 2.588670e-05 1.333376e-06 -1.796479e-07 2.592164e-05 > Transition dipole moment: 3 -> 36 -5.503067e-05 8.558808e-07 -2.725125e-07 5.503800e-05 -1.398740e-04 2.175432e-06 -6.926579e-07 1.398927e-04 > Transition dipole moment: 3 -> 37 7.410427e-04 -9.917633e-06 3.378415e-06 7.411167e-04 1.883543e-03 -2.520811e-05 8.587077e-06 1.883731e-03 > Transition dipole moment: 3 -> 38 1.121593e-04 -9.695471e-07 4.182891e-07 1.121643e-04 2.850806e-04 -2.464343e-06 1.063185e-06 2.850932e-04 > Transition dipole moment: 3 -> 39 8.038521e-04 -1.149529e-05 3.794924e-06 8.039432e-04 2.043189e-03 -2.921811e-05 9.645736e-06 2.043420e-03 > Transition dipole moment: 3 -> 40 5.534966e-06 1.712449e-07 -1.835881e-08 5.537645e-06 1.406848e-05 4.352613e-07 -4.666346e-08 1.407529e-05 > Transition dipole moment: 3 -> 41 4.781157e-04 -6.975027e-06 2.282280e-06 4.781720e-04 1.215249e-03 -1.772875e-05 5.800979e-06 1.215392e-03 > Transition dipole moment: 3 -> 42 1.322701e-03 -1.947159e-05 6.345651e-06 1.322859e-03 3.361971e-03 -4.949187e-05 1.612904e-05 3.362374e-03 > Transition dipole moment: 3 -> 43 -6.447546e-05 9.389517e-07 -3.082267e-07 6.448303e-05 -1.638803e-04 2.386578e-06 -7.834342e-07 1.638996e-04 > Transition dipole moment: 3 -> 44 6.337622e-06 -6.107639e-08 2.456815e-08 6.337964e-06 1.610863e-05 -1.552407e-07 6.244602e-08 1.610950e-05 > Transition dipole moment: 3 -> 45 7.169722e-05 -9.184357e-07 3.189553e-07 7.170381e-05 1.822362e-04 -2.334431e-06 8.107036e-07 1.822530e-04 > Transition dipole moment: 3 -> 46 4.484681e-04 -6.931429e-06 2.211641e-06 4.485271e-04 1.139893e-03 -1.761794e-05 5.621433e-06 1.140043e-03 > Transition dipole moment: 3 -> 47 -1.418234e-04 2.261612e-06 -7.118180e-07 1.418432e-04 -3.604792e-04 5.748446e-06 -1.809261e-06 3.605296e-04 > Transition dipole moment: 3 -> 48 5.447761e-05 -7.266172e-07 2.479907e-07 5.448302e-05 1.384683e-04 -1.846877e-06 6.303297e-07 1.384820e-04 > Transition dipole moment: 3 -> 49 2.290800e-05 -3.839196e-07 1.183660e-07 2.291152e-05 5.822635e-05 -9.758266e-07 3.008564e-07 5.823530e-05 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 > Transition dipole moment: 4 -> 6 -1.617256e-02 3.672224e-04 -1.094116e-04 1.617710e-02 -4.110655e-02 9.333865e-04 -2.780965e-04 4.111809e-02 > Transition dipole moment: 4 -> 7 3.967575e-01 -8.938473e-03 2.471509e-03 3.968658e-01 1.008457e+00 -2.271934e-02 6.281952e-03 1.008733e+00 > Transition dipole moment: 4 -> 8 1.010163e-02 -2.270273e-04 6.328227e-05 1.010438e-02 2.567578e-02 -5.770459e-04 1.608475e-04 2.568277e-02 > Transition dipole moment: 4 -> 9 -3.588846e-03 8.070588e-05 -2.067355e-05 3.589813e-03 -9.121939e-03 2.051339e-04 -5.254693e-05 9.124396e-03 > Transition dipole moment: 4 -> 10 -2.097183e-03 4.811031e-05 -1.315406e-05 2.097776e-03 -5.330508e-03 1.222842e-04 -3.343429e-05 5.332015e-03 > Transition dipole moment: 4 -> 11 -2.796480e-02 6.302683e-04 -1.742651e-04 2.797245e-02 -7.107945e-02 1.601982e-03 -4.429378e-04 7.109888e-02 > Transition dipole moment: 4 -> 12 3.712818e-03 -7.807294e-05 2.196317e-05 3.713703e-03 9.437043e-03 -1.984417e-04 5.582481e-05 9.439294e-03 > Transition dipole moment: 4 -> 13 -2.673842e-02 6.108609e-04 -1.681639e-04 2.674593e-02 -6.796231e-02 1.552654e-03 -4.274300e-04 6.798139e-02 > Transition dipole moment: 4 -> 14 8.323947e-03 -1.836077e-04 5.106909e-05 8.326129e-03 2.115737e-02 -4.666844e-04 1.298047e-04 2.116291e-02 > Transition dipole moment: 4 -> 15 -2.694582e-04 6.103746e-06 -1.686029e-06 2.695326e-04 -6.848945e-04 1.551418e-05 -4.285460e-06 6.850836e-04 > Transition dipole moment: 4 -> 16 3.550996e-05 -7.552341e-07 2.339958e-07 3.551876e-05 9.025734e-05 -1.919614e-06 5.947582e-07 9.027971e-05 > Transition dipole moment: 4 -> 17 -1.016007e-02 2.311070e-04 -6.368618e-05 1.016290e-02 -2.582434e-02 5.874155e-04 -1.618742e-04 2.583152e-02 > Transition dipole moment: 4 -> 18 -1.572535e-02 3.564342e-04 -9.835078e-05 1.572970e-02 -3.996987e-02 9.059657e-04 -2.499828e-04 3.998092e-02 > Transition dipole moment: 4 -> 19 4.340846e-06 -4.425670e-07 -2.059633e-08 4.363397e-06 1.103333e-05 -1.124893e-06 -5.235066e-08 1.109065e-05 > Transition dipole moment: 4 -> 20 4.848258e-05 -1.202156e-06 2.873775e-07 4.849833e-05 1.232304e-04 -3.055576e-06 7.304409e-07 1.232705e-04 > Transition dipole moment: 4 -> 21 -2.025554e-04 5.109836e-06 -1.171831e-06 2.026232e-04 -5.148445e-04 1.298791e-05 -2.978498e-06 5.150169e-04 > Transition dipole moment: 4 -> 22 8.609962e-03 -1.940120e-04 5.364684e-05 8.612315e-03 2.188435e-02 -4.931295e-04 1.363567e-04 2.189033e-02 > Transition dipole moment: 4 -> 23 3.781885e-04 -4.669156e-06 1.654176e-06 3.782209e-04 9.612594e-04 -1.186781e-05 4.204497e-06 9.613419e-04 > Transition dipole moment: 4 -> 24 2.693332e-03 -6.068267e-05 1.678169e-05 2.694067e-03 6.845768e-03 -1.542400e-04 4.265481e-05 6.847638e-03 > Transition dipole moment: 4 -> 25 1.211884e-04 -1.526442e-06 5.330768e-07 1.211992e-04 3.080303e-04 -3.879830e-06 1.354946e-06 3.080577e-04 > Transition dipole moment: 4 -> 26 -5.285403e-04 1.187406e-05 -3.291063e-06 5.286839e-04 -1.343416e-03 3.018085e-05 -8.365049e-06 1.343781e-03 > Transition dipole moment: 4 -> 27 -1.277494e-03 2.887257e-05 -7.973421e-06 1.277845e-03 -3.247065e-03 7.338678e-05 -2.026642e-05 3.247958e-03 > Transition dipole moment: 4 -> 28 3.687016e-04 -8.348862e-06 2.294506e-06 3.688033e-04 9.371462e-04 -2.122070e-05 5.832053e-06 9.374046e-04 > Transition dipole moment: 4 -> 29 -4.717852e-04 1.062648e-05 -2.938001e-06 4.719140e-04 -1.199159e-03 2.700983e-05 -7.467655e-06 1.199486e-03 > Transition dipole moment: 4 -> 30 -6.570739e-03 1.488055e-04 -4.105093e-05 6.572552e-03 -1.670116e-02 3.782260e-04 -1.043411e-04 1.670576e-02 > Transition dipole moment: 4 -> 31 2.090356e-05 9.833435e-07 2.557962e-07 2.092824e-05 5.313156e-05 2.499410e-06 6.501693e-07 5.319428e-05 > Transition dipole moment: 4 -> 32 7.705855e-04 -1.695306e-05 4.855142e-06 7.707872e-04 1.958633e-03 -4.309040e-05 1.234054e-05 1.959146e-03 > Transition dipole moment: 4 -> 33 -1.007302e-04 2.303799e-06 -5.975252e-07 1.007583e-04 -2.560307e-04 5.855675e-06 -1.518758e-06 2.561021e-04 > Transition dipole moment: 4 -> 34 4.629833e-04 -1.044110e-05 2.898748e-06 4.631101e-04 1.176787e-03 -2.653864e-05 7.367885e-06 1.177109e-03 > Transition dipole moment: 4 -> 35 1.665361e-03 -3.750861e-05 1.037210e-05 1.665816e-03 4.232926e-03 -9.533739e-05 2.636325e-05 4.234082e-03 > Transition dipole moment: 4 -> 36 3.963319e-04 -8.921459e-06 2.475270e-06 3.964401e-04 1.007376e-03 -2.267609e-05 6.291510e-06 1.007650e-03 > Transition dipole moment: 4 -> 37 -1.410491e-03 3.205683e-05 -8.840422e-06 1.410883e-03 -3.585112e-03 8.148036e-05 -2.247012e-05 3.586108e-03 > Transition dipole moment: 4 -> 38 1.170720e-03 -2.634123e-05 7.282369e-06 1.171039e-03 2.975673e-03 -6.695273e-05 1.850994e-05 2.976484e-03 > Transition dipole moment: 4 -> 39 -3.420238e-03 7.735199e-05 -2.136291e-05 3.421179e-03 -8.693379e-03 1.966092e-04 -5.429912e-05 8.695772e-03 > Transition dipole moment: 4 -> 40 6.218594e-04 -1.435077e-05 3.839436e-06 6.220368e-04 1.580609e-03 -3.647602e-05 9.758874e-06 1.581060e-03 > Transition dipole moment: 4 -> 41 -2.367184e-03 5.348328e-05 -1.478183e-05 2.367834e-03 -6.016782e-03 1.359410e-04 -3.757168e-05 6.018435e-03 > Transition dipole moment: 4 -> 42 -6.979510e-03 1.577133e-04 -4.357164e-05 6.981427e-03 -1.774015e-02 4.008673e-04 -1.107481e-04 1.774502e-02 > Transition dipole moment: 4 -> 43 2.961580e-04 -6.694592e-06 1.849489e-06 2.962394e-04 7.527587e-04 -1.701596e-05 4.700934e-06 7.529657e-04 > Transition dipole moment: 4 -> 44 4.581104e-05 -1.040956e-06 2.837445e-07 4.582374e-05 1.164401e-04 -2.645846e-06 7.212066e-07 1.164724e-04 > Transition dipole moment: 4 -> 45 -4.752019e-05 1.097352e-06 -3.014252e-07 4.753382e-05 -1.207843e-04 2.789192e-06 -7.661466e-07 1.208189e-04 > Transition dipole moment: 4 -> 46 -3.162521e-03 7.140493e-05 -1.973156e-05 3.163389e-03 -8.038328e-03 1.814933e-04 -5.015264e-05 8.040533e-03 > Transition dipole moment: 4 -> 47 1.176150e-03 -2.656010e-05 7.335012e-06 1.176473e-03 2.989476e-03 -6.750906e-05 1.864375e-05 2.990296e-03 > Transition dipole moment: 4 -> 48 -9.162908e-05 1.945316e-06 -5.882829e-07 9.165161e-05 -2.328979e-04 4.944502e-06 -1.495266e-06 2.329552e-04 > Transition dipole moment: 4 -> 49 -2.350635e-04 5.304070e-06 -1.465759e-06 2.351279e-04 -5.974720e-04 1.348160e-05 -3.725587e-06 5.976357e-04 > Transition dipole moment: 5 -> 6 -2.018345e-03 3.747546e-05 -1.056324e-05 2.018721e-03 -5.130123e-03 9.525313e-05 -2.684909e-05 5.131077e-03 > Transition dipole moment: 5 -> 7 7.879402e-03 -1.794532e-04 4.941893e-05 7.881601e-03 2.002745e-02 -4.561247e-04 1.256104e-04 2.003303e-02 > Transition dipole moment: 5 -> 8 2.657803e-04 -5.866353e-06 1.601356e-06 2.658498e-04 6.755462e-04 -1.491078e-05 4.070242e-06 6.757230e-04 > Transition dipole moment: 5 -> 9 2.567999e-04 -3.424529e-05 -8.589194e-06 2.592156e-04 6.527204e-04 -8.704285e-05 -2.183156e-05 6.588604e-04 > Transition dipole moment: 5 -> 10 -6.345122e-05 -2.857238e-07 -8.218584e-07 6.345719e-05 -1.612770e-04 -7.262377e-07 -2.088956e-06 1.612921e-04 > Transition dipole moment: 5 -> 11 -5.692356e-04 1.278782e-05 -3.565774e-06 5.693904e-04 -1.446853e-03 3.250340e-05 -9.063296e-06 1.447246e-03 > Transition dipole moment: 5 -> 12 -1.745938e-04 1.380650e-06 -7.153932e-07 1.746007e-04 -4.437733e-04 3.509263e-06 -1.818349e-06 4.437909e-04 > Transition dipole moment: 5 -> 13 -8.854460e-04 1.547659e-05 -5.308682e-06 8.855971e-04 -2.250580e-03 3.933757e-05 -1.349333e-05 2.250964e-03 > Transition dipole moment: 5 -> 14 -1.856117e-06 -2.357069e-06 4.863346e-08 3.000552e-06 -4.717780e-06 -5.991073e-06 1.236140e-07 7.626643e-06 > Transition dipole moment: 5 -> 15 -7.279794e-06 1.637446e-07 -3.875224e-08 7.281739e-06 -1.850340e-05 4.161973e-07 -9.849840e-08 1.850834e-05 > Transition dipole moment: 5 -> 16 3.913678e-06 -2.557067e-07 -3.166690e-08 3.922151e-06 9.947580e-06 -6.499418e-07 -8.048926e-08 9.969115e-06 > Transition dipole moment: 5 -> 17 -2.899253e-04 5.015626e-06 -1.885075e-06 2.899748e-04 -7.369167e-04 1.274845e-05 -4.791385e-06 7.370426e-04 > Transition dipole moment: 5 -> 18 -3.993318e-04 7.465204e-06 -2.592369e-06 3.994100e-04 -1.015001e-03 1.897466e-05 -6.589146e-06 1.015199e-03 > Transition dipole moment: 5 -> 19 3.550679e-06 -4.715425e-07 -1.174492e-07 3.583778e-06 9.024927e-06 -1.198542e-06 -2.985261e-07 9.109057e-06 > Transition dipole moment: 5 -> 20 2.126885e-06 -1.681013e-07 -2.989776e-08 2.133727e-06 5.406004e-06 -4.272708e-07 -7.599255e-08 5.423395e-06 > Transition dipole moment: 5 -> 21 9.426482e-06 -9.810750e-07 -1.788507e-07 9.479085e-06 2.395973e-05 -2.493644e-06 -4.545933e-07 2.409344e-05 > Transition dipole moment: 5 -> 22 1.738196e-04 -3.945009e-06 1.083414e-06 1.738677e-04 4.418053e-04 -1.002721e-05 2.753763e-06 4.419277e-04 > Transition dipole moment: 5 -> 23 -1.515025e-04 1.870280e-06 -6.731547e-07 1.515155e-04 -3.850810e-04 4.753779e-06 -1.710989e-06 3.851141e-04 > Transition dipole moment: 5 -> 24 5.435115e-05 -1.241617e-06 3.368802e-07 5.436638e-05 1.381469e-04 -3.155875e-06 8.562643e-07 1.381856e-04 > Transition dipole moment: 5 -> 25 -4.776732e-05 5.982686e-07 -2.102519e-07 4.777152e-05 -1.214124e-04 1.520647e-06 -5.344072e-07 1.214231e-04 > Transition dipole moment: 5 -> 26 -9.939475e-06 2.255077e-07 -6.700766e-08 9.942259e-06 -2.526363e-05 5.731835e-07 -1.703165e-07 2.527071e-05 > Transition dipole moment: 5 -> 27 -2.896445e-05 5.799000e-07 -1.894148e-07 2.897087e-05 -7.362030e-05 1.473959e-06 -4.814445e-07 7.363663e-05 > Transition dipole moment: 5 -> 28 7.247271e-06 -1.243024e-07 5.529772e-08 7.248548e-06 1.842073e-05 -3.159453e-07 1.405528e-07 1.842397e-05 > Transition dipole moment: 5 -> 29 -9.089228e-06 1.723914e-07 -6.904383e-08 9.091125e-06 -2.310252e-05 4.381753e-07 -1.754920e-07 2.310734e-05 > Transition dipole moment: 5 -> 30 -1.576080e-04 2.840654e-06 -1.084933e-06 1.576373e-04 -4.005996e-04 7.220223e-06 -2.757625e-06 4.006741e-04 > Transition dipole moment: 5 -> 31 7.143676e-06 -4.042455e-07 5.928329e-08 7.155351e-06 1.815742e-05 -1.027490e-06 1.506831e-07 1.818709e-05 > Transition dipole moment: 5 -> 32 2.042710e-05 -4.639852e-07 1.442572e-07 2.043288e-05 5.192053e-05 -1.179333e-06 3.666654e-07 5.193521e-05 > Transition dipole moment: 5 -> 33 -3.400099e-06 1.407522e-06 4.014643e-07 3.701752e-06 -8.642193e-06 3.577566e-06 1.020421e-06 9.408917e-06 > Transition dipole moment: 5 -> 34 9.740910e-06 2.520736e-07 2.071023e-07 9.746371e-06 2.475893e-05 6.407074e-07 5.264017e-07 2.477281e-05 > Transition dipole moment: 5 -> 35 3.266195e-05 -6.696890e-07 2.312430e-07 3.266963e-05 8.301842e-05 -1.702180e-06 5.877612e-07 8.303794e-05 > Transition dipole moment: 5 -> 36 8.911634e-06 -1.915180e-07 5.707082e-08 8.913875e-06 2.265112e-05 -4.867903e-07 1.450596e-07 2.265681e-05 > Transition dipole moment: 5 -> 37 -3.970234e-05 7.213817e-07 -2.494264e-07 3.970967e-05 -1.009133e-04 1.833570e-06 -6.339787e-07 1.009319e-04 > Transition dipole moment: 5 -> 38 2.127304e-05 -4.547112e-07 1.523747e-07 2.127844e-05 5.407067e-05 -1.155761e-06 3.872980e-07 5.408441e-05 > Transition dipole moment: 5 -> 39 -8.019981e-05 1.496380e-06 -5.479661e-07 8.021565e-05 -2.038476e-04 3.803419e-06 -1.392791e-06 2.038879e-04 > Transition dipole moment: 5 -> 40 8.881033e-06 5.338076e-08 1.199104e-07 8.882003e-06 2.257334e-05 1.356804e-07 3.047819e-07 2.257580e-05 > Transition dipole moment: 5 -> 41 -5.445116e-05 1.050887e-06 -3.675369e-07 5.446254e-05 -1.384011e-04 2.671090e-06 -9.341858e-07 1.384300e-04 > Transition dipole moment: 5 -> 42 -1.585885e-04 3.031551e-06 -1.082616e-06 1.586211e-04 -4.030918e-04 7.705435e-06 -2.751736e-06 4.031748e-04 > Transition dipole moment: 5 -> 43 6.802266e-06 -1.242929e-07 4.775211e-08 6.803569e-06 1.728964e-05 -3.159212e-07 1.213738e-07 1.729295e-05 > Transition dipole moment: 5 -> 44 6.919557e-07 -9.650640e-09 6.218072e-09 6.920510e-07 1.758776e-06 -2.452948e-08 1.580477e-08 1.759018e-06 > Transition dipole moment: 5 -> 45 -2.139447e-06 3.564022e-08 -1.189845e-08 2.139776e-06 -5.437932e-06 9.058842e-08 -3.024284e-08 5.438770e-06 > Transition dipole moment: 5 -> 46 -6.928932e-05 1.329043e-06 -4.822073e-07 6.930374e-05 -1.761159e-04 3.378092e-06 -1.225649e-06 1.761526e-04 > Transition dipole moment: 5 -> 47 2.527822e-05 -4.898829e-07 1.752468e-07 2.528357e-05 6.425083e-05 -1.245158e-06 4.454331e-07 6.426444e-05 > Transition dipole moment: 5 -> 48 -3.997054e-06 1.690203e-07 -3.412699e-09 4.000628e-06 -1.015950e-05 4.296067e-07 -8.674217e-09 1.016858e-05 > Transition dipole moment: 5 -> 49 -4.976382e-06 9.720304e-08 -3.478596e-08 4.977453e-06 -1.264870e-05 2.470655e-07 -8.841710e-08 1.265143e-05 > Transition dipole moment: 6 -> 7 4.625819e-03 -4.103602e-04 -2.575379e-05 4.644057e-03 1.175766e-02 -1.043032e-03 -6.545962e-05 1.180402e-02 > Transition dipole moment: 6 -> 8 -1.801024e-02 9.380025e-04 -4.364233e-05 1.803470e-02 -4.577748e-02 2.384165e-03 -1.109278e-04 4.583966e-02 > Transition dipole moment: 6 -> 9 3.710749e-02 -1.181351e-02 -3.608759e-03 3.910944e-02 9.431786e-02 -3.002695e-02 -9.172551e-03 9.940630e-02 > Transition dipole moment: 6 -> 10 1.761190e-03 -4.206561e-04 -1.710113e-04 1.818787e-03 4.476498e-03 -1.069201e-03 -4.346674e-04 4.622896e-03 > Transition dipole moment: 6 -> 11 4.436798e-04 7.983252e-05 -8.324727e-07 4.508056e-04 1.127722e-03 2.029141e-04 -2.115935e-06 1.145834e-03 > Transition dipole moment: 6 -> 12 3.389552e-04 -3.085839e-04 -4.668816e-05 4.607542e-04 8.615383e-04 -7.843422e-04 -1.186695e-04 1.171121e-03 > Transition dipole moment: 6 -> 13 1.703059e-03 9.943517e-04 -1.145076e-04 1.975413e-03 4.328744e-03 2.527390e-03 -2.910495e-04 5.020999e-03 > Transition dipole moment: 6 -> 14 8.027012e-04 -7.182272e-04 -1.144269e-04 1.083177e-03 2.040263e-03 -1.825552e-03 -2.908443e-04 2.753163e-03 > Transition dipole moment: 6 -> 15 1.904003e-04 1.588639e-05 3.034533e-06 1.910860e-04 4.839493e-04 4.037918e-05 7.713015e-06 4.856922e-04 > Transition dipole moment: 6 -> 16 -9.303379e-04 -2.013553e-05 -2.479616e-05 9.308860e-04 -2.364683e-03 -5.117941e-05 -6.302557e-05 2.366077e-03 > Transition dipole moment: 6 -> 17 5.418757e-04 5.334278e-04 -6.645589e-05 7.632764e-04 1.377311e-03 1.355838e-03 -1.689141e-04 1.940055e-03 > Transition dipole moment: 6 -> 18 7.381755e-04 5.808854e-04 -7.098983e-05 9.420034e-04 1.876255e-03 1.476464e-03 -1.804382e-04 2.394334e-03 > Transition dipole moment: 6 -> 19 -1.171798e-03 -2.389749e-04 -7.657242e-05 1.198367e-03 -2.978414e-03 -6.074138e-04 -1.946277e-04 3.045945e-03 > Transition dipole moment: 6 -> 20 -3.784652e-04 -7.490711e-05 -2.382219e-05 3.865417e-04 -9.619627e-04 -1.903949e-04 -6.054998e-05 9.824911e-04 > Transition dipole moment: 6 -> 21 -4.669133e-03 2.564663e-05 -9.803553e-05 4.670232e-03 -1.186775e-02 6.518725e-05 -2.491815e-04 1.187055e-02 > Transition dipole moment: 6 -> 22 -1.581122e-04 5.889888e-06 -2.126255e-06 1.582362e-04 -4.018812e-04 1.497061e-05 -5.404403e-06 4.021963e-04 > Transition dipole moment: 6 -> 23 5.318791e-04 -1.412162e-05 -4.764567e-07 5.320668e-04 1.351902e-03 -3.589358e-05 -1.211032e-06 1.352379e-03 > Transition dipole moment: 6 -> 24 -8.530277e-05 2.011670e-06 -1.530014e-06 8.534020e-05 -2.168181e-04 5.113155e-06 -3.888908e-06 2.169132e-04 > Transition dipole moment: 6 -> 25 2.312904e-04 -2.531486e-06 8.726296e-07 2.313059e-04 5.878817e-04 -6.434397e-06 2.218004e-06 5.879211e-04 > Transition dipole moment: 6 -> 26 1.338647e-04 2.047012e-05 -2.421543e-07 1.354210e-04 3.402503e-04 5.202988e-05 -6.154949e-07 3.442059e-04 > Transition dipole moment: 6 -> 27 8.061482e-05 3.998998e-05 -3.529476e-06 9.005779e-05 2.049025e-04 1.016444e-04 -8.971035e-06 2.289041e-04 > Transition dipole moment: 6 -> 28 2.321256e-04 -2.086469e-05 3.884866e-06 2.330939e-04 5.900047e-04 -5.303278e-05 9.874346e-06 5.924656e-04 > Transition dipole moment: 6 -> 29 1.309781e-05 2.410335e-05 -3.580025e-06 2.766479e-05 3.329131e-05 6.126462e-05 -9.099517e-06 7.031690e-05 > Transition dipole moment: 6 -> 30 -8.442079e-05 3.498446e-04 -4.420060e-05 3.625904e-04 -2.145763e-04 8.892164e-04 -1.123467e-04 9.216131e-04 > Transition dipole moment: 6 -> 31 -9.741212e-03 6.377350e-04 -6.844187e-06 9.762067e-03 -2.475970e-02 1.620961e-03 -1.739619e-05 2.481270e-02 > Transition dipole moment: 6 -> 32 -3.269976e-03 1.752897e-04 2.696734e-06 3.274672e-03 -8.311452e-03 4.455421e-04 6.854416e-06 8.323388e-03 > Transition dipole moment: 6 -> 33 -1.382486e-03 6.012205e-04 1.718777e-04 1.517325e-03 -3.513929e-03 1.528150e-03 4.368696e-04 3.856656e-03 > Transition dipole moment: 6 -> 34 -5.058652e-04 1.607161e-04 5.853021e-05 5.339991e-04 -1.285781e-03 4.084997e-04 1.487690e-04 1.357291e-03 > Transition dipole moment: 6 -> 35 -1.096285e-04 -2.099432e-04 3.060973e-06 2.368627e-04 -2.786479e-04 -5.336226e-04 7.780218e-06 6.020451e-04 > Transition dipole moment: 6 -> 36 -2.102135e-04 -1.817668e-05 -1.850614e-07 2.109979e-04 -5.343094e-04 -4.620052e-05 -4.703793e-07 5.363033e-04 > Transition dipole moment: 6 -> 37 3.339954e-05 1.525320e-05 -7.736006e-06 3.752380e-05 8.489318e-05 3.876977e-05 -1.966297e-05 9.537599e-05 > Transition dipole moment: 6 -> 38 -1.062269e-04 -2.498553e-05 3.939247e-06 1.091968e-04 -2.700018e-04 -6.350689e-05 1.001257e-05 2.775506e-04 > Transition dipole moment: 6 -> 39 2.910859e-04 1.322066e-04 -1.995148e-05 3.203242e-04 7.398666e-04 3.360356e-04 -5.071161e-05 8.141832e-04 > Transition dipole moment: 6 -> 40 2.435784e-03 -1.126164e-04 2.793220e-05 2.438546e-03 6.191148e-03 -2.862423e-04 7.099658e-05 6.198168e-03 > Transition dipole moment: 6 -> 41 3.411309e-04 8.536692e-05 -1.081657e-05 3.518165e-04 8.670685e-04 2.169811e-04 -2.749298e-05 8.942284e-04 > Transition dipole moment: 6 -> 42 6.069822e-04 2.647070e-04 -3.595881e-05 6.631668e-04 1.542795e-03 6.728181e-04 -9.139819e-05 1.685602e-03 > Transition dipole moment: 6 -> 43 -4.748943e-06 -1.405321e-05 2.190400e-06 1.499477e-05 -1.207061e-05 -3.571971e-05 5.567442e-06 3.811291e-05 > Transition dipole moment: 6 -> 44 8.258504e-05 -2.380987e-06 8.013815e-07 8.262324e-05 2.099103e-04 -6.051867e-06 2.036909e-06 2.100074e-04 > Transition dipole moment: 6 -> 45 1.988784e-05 1.501777e-06 -1.034628e-07 1.994473e-05 5.054985e-05 3.817137e-06 -2.629762e-07 5.069445e-05 > Transition dipole moment: 6 -> 46 2.503569e-04 1.232602e-04 -1.749985e-05 2.796031e-04 6.363438e-04 3.132962e-04 -4.448018e-05 7.106802e-04 > Transition dipole moment: 6 -> 47 1.424139e-05 -5.006887e-05 6.070490e-06 5.240764e-05 3.619802e-05 -1.272624e-04 1.542965e-05 1.332070e-04 > Transition dipole moment: 6 -> 48 1.010348e-03 -3.141208e-05 9.696153e-06 1.010882e-03 2.568048e-03 -7.984156e-05 2.464517e-05 2.569407e-03 > Transition dipole moment: 6 -> 49 1.279477e-05 8.946768e-06 -1.218757e-06 1.566002e-05 3.252106e-05 2.274042e-05 -3.097771e-06 3.980380e-05 > Transition dipole moment: 7 -> 8 3.115386e-03 -5.506919e-05 2.225321e-05 3.115952e-03 7.918524e-03 -1.399720e-04 5.656204e-05 7.919963e-03 > Transition dipole moment: 7 -> 9 7.617004e-04 -1.904116e-04 -2.136647e-04 8.136932e-04 1.936050e-03 -4.839782e-04 -5.430817e-04 2.068202e-03 > Transition dipole moment: 7 -> 10 -2.774965e-04 -6.609102e-04 -3.079188e-05 7.174641e-04 -7.053260e-04 -1.679866e-03 -7.826516e-05 1.823612e-03 > Transition dipole moment: 7 -> 11 -9.936145e-03 -2.367393e-04 -7.479542e-05 9.939246e-03 -2.525517e-02 -6.017315e-04 -1.901110e-04 2.526305e-02 > Transition dipole moment: 7 -> 12 7.367177e-04 4.744873e-05 -2.801184e-05 7.387754e-04 1.872550e-03 1.206027e-04 -7.119900e-05 1.877780e-03 > Transition dipole moment: 7 -> 13 -5.829847e-03 -6.503071e-03 -2.362645e-04 8.736869e-03 -1.481800e-02 -1.652916e-02 -6.005247e-04 2.220691e-02 > Transition dipole moment: 7 -> 14 1.907076e-03 1.090761e-03 1.098431e-05 2.197002e-03 4.847304e-03 2.772438e-03 2.791934e-05 5.584223e-03 > Transition dipole moment: 7 -> 15 -4.696498e-05 -7.305739e-05 -2.250793e-06 8.688014e-05 -1.193731e-04 -1.856934e-04 -5.720946e-06 2.208273e-04 > Transition dipole moment: 7 -> 16 -9.581160e-06 -4.872321e-06 -1.264263e-06 1.082296e-05 -2.435288e-05 -1.238421e-05 -3.213436e-06 2.750923e-05 > Transition dipole moment: 7 -> 17 -1.559220e-03 -3.420647e-03 -1.096873e-04 3.760854e-03 -3.963142e-03 -8.694419e-03 -2.787974e-04 9.559139e-03 > Transition dipole moment: 7 -> 18 -3.380382e-03 -3.712075e-03 -1.305962e-04 5.022304e-03 -8.592076e-03 -9.435156e-03 -3.319425e-04 1.276543e-02 > Transition dipole moment: 7 -> 19 -2.521785e-05 -2.386470e-06 -3.697165e-06 2.559891e-05 -6.409739e-05 -6.065802e-06 -9.397257e-06 6.506594e-05 > Transition dipole moment: 7 -> 20 5.999457e-06 3.657892e-06 -9.278834e-07 7.087639e-06 1.524910e-05 9.297436e-06 -2.358445e-06 1.801498e-05 > Transition dipole moment: 7 -> 21 -1.919511e-04 -2.019521e-05 -6.027437e-06 1.931046e-04 -4.878910e-04 -5.133111e-05 -1.532022e-05 4.908230e-04 > Transition dipole moment: 7 -> 22 3.164907e-03 -9.852534e-05 1.890748e-05 3.166497e-03 8.044393e-03 -2.504265e-04 4.805804e-05 8.048434e-03 > Transition dipole moment: 7 -> 23 8.301219e-05 1.319429e-05 6.388204e-07 8.405665e-05 2.109960e-04 3.353654e-05 1.623720e-06 2.136507e-04 > Transition dipole moment: 7 -> 24 9.900126e-04 -3.238104e-05 5.836653e-06 9.905592e-04 2.516361e-03 -8.230442e-05 1.483530e-05 2.517751e-03 > Transition dipole moment: 7 -> 25 3.790032e-05 -1.058862e-05 -8.810462e-08 3.935176e-05 9.633303e-05 -2.691360e-05 -2.239397e-07 1.000222e-04 > Transition dipole moment: 7 -> 26 -1.019969e-04 -1.361753e-04 -4.536768e-06 1.701989e-04 -2.592503e-04 -3.461231e-04 -1.153132e-05 4.326025e-04 > Transition dipole moment: 7 -> 27 -3.117650e-04 -2.386442e-04 -9.002103e-06 3.927206e-04 -7.924277e-04 -6.065732e-04 -2.288107e-05 9.981965e-04 > Transition dipole moment: 7 -> 28 9.448449e-05 7.369234e-05 2.855837e-06 1.198584e-04 2.401557e-04 1.873073e-04 7.258815e-06 3.046497e-04 > Transition dipole moment: 7 -> 29 -6.916655e-05 -1.618311e-04 -5.176692e-06 1.760685e-04 -1.758039e-04 -4.113336e-04 -1.315784e-05 4.475215e-04 > Transition dipole moment: 7 -> 30 -1.062594e-03 -2.128468e-03 -6.894361e-05 2.379965e-03 -2.700845e-03 -5.410026e-03 -1.752372e-04 6.049269e-03 > Transition dipole moment: 7 -> 31 -3.302255e-04 3.538130e-05 5.779220e-07 3.321160e-04 -8.393497e-04 8.993031e-05 1.468932e-06 8.441550e-04 > Transition dipole moment: 7 -> 32 1.668448e-05 2.520289e-04 8.028953e-06 2.527081e-04 4.240773e-05 6.405937e-04 2.040757e-05 6.423202e-04 > Transition dipole moment: 7 -> 33 -1.288380e-04 3.592964e-05 9.949113e-06 1.341236e-04 -3.274736e-04 9.132405e-05 2.528813e-05 3.409084e-04 > Transition dipole moment: 7 -> 34 4.684811e-06 2.225317e-04 9.570039e-06 2.227867e-04 1.190761e-05 5.656193e-04 2.432462e-05 5.662674e-04 > Transition dipole moment: 7 -> 35 -4.605659e-05 1.038630e-03 2.872090e-05 1.040047e-03 -1.170642e-04 2.639935e-03 7.300127e-05 2.643537e-03 > Transition dipole moment: 7 -> 36 4.656232e-05 1.433951e-04 4.258055e-06 1.508255e-04 1.183496e-04 3.644741e-04 1.082290e-05 3.833603e-04 > Transition dipole moment: 7 -> 37 -3.921601e-04 -1.659466e-04 -6.643309e-06 4.258778e-04 -9.967717e-04 -4.217942e-04 -1.688561e-05 1.082474e-03 > Transition dipole moment: 7 -> 38 3.221339e-04 1.924894e-04 9.361236e-06 3.753798e-04 8.187828e-04 4.892593e-04 2.379389e-05 9.541206e-04 > Transition dipole moment: 7 -> 39 -6.459746e-04 -9.394368e-04 -3.174419e-05 1.140540e-03 -1.641904e-03 -2.387811e-03 -8.068569e-05 2.898965e-03 > Transition dipole moment: 7 -> 40 2.092805e-04 1.442380e-04 6.379995e-06 2.542511e-04 5.319380e-04 3.666166e-04 1.621633e-05 6.462420e-04 > Transition dipole moment: 7 -> 41 -4.582120e-04 -6.247605e-04 -2.120385e-05 7.750700e-04 -1.164659e-03 -1.587983e-03 -5.389482e-05 1.970032e-03 > Transition dipole moment: 7 -> 42 -1.367228e-03 -1.835450e-03 -6.260050e-05 2.289565e-03 -3.475148e-03 -4.665251e-03 -1.591146e-04 5.819496e-03 > Transition dipole moment: 7 -> 43 4.710855e-05 9.656662e-05 3.130058e-06 1.074901e-04 1.197380e-04 2.454479e-04 7.955816e-06 2.732127e-04 > Transition dipole moment: 7 -> 44 2.156589e-05 -4.110154e-06 5.718187e-08 2.195414e-05 5.481503e-05 -1.044697e-05 1.453418e-07 5.580186e-05 > Transition dipole moment: 7 -> 45 -8.779034e-06 -1.323541e-05 -4.403391e-07 1.588840e-05 -2.231408e-05 -3.364105e-05 -1.119231e-06 4.038430e-05 > Transition dipole moment: 7 -> 46 -6.028545e-04 -8.579036e-04 -2.903580e-05 1.048940e-03 -1.532304e-03 -2.180574e-03 -7.380165e-05 2.666140e-03 > Transition dipole moment: 7 -> 47 2.399444e-04 2.990339e-04 1.029798e-05 3.835370e-04 6.098780e-04 7.600686e-04 2.617487e-05 9.748541e-04 > Transition dipole moment: 7 -> 48 1.819840e-05 -3.328241e-05 -5.193800e-07 3.793640e-05 4.625572e-05 -8.459547e-05 -1.320133e-06 9.642473e-05 > Transition dipole moment: 7 -> 49 -4.750940e-05 -5.987129e-05 -2.072885e-06 7.645922e-05 -1.207569e-04 -1.521777e-04 -5.268750e-06 1.943400e-04 > Transition dipole moment: 8 -> 9 -3.120958e-04 6.067060e-04 1.959130e-04 7.098435e-04 -7.932685e-04 1.542093e-03 4.979613e-04 1.804243e-03 > Transition dipole moment: 8 -> 10 -3.323177e-02 3.862117e-04 -4.031245e-05 3.323404e-02 -8.446676e-02 9.816524e-04 -1.024641e-04 8.447253e-02 > Transition dipole moment: 8 -> 11 -4.553908e-04 -9.880701e-07 -1.976833e-06 4.553962e-04 -1.157488e-03 -2.511424e-06 -5.024610e-06 1.157502e-03 > Transition dipole moment: 8 -> 12 9.399276e-04 3.336280e-04 4.359984e-05 9.983349e-04 2.389058e-03 8.479979e-04 1.108198e-04 2.537515e-03 > Transition dipole moment: 8 -> 13 3.089000e-03 -3.962097e-05 1.902270e-05 3.089312e-03 7.851456e-03 -1.007065e-04 4.835088e-05 7.852250e-03 > Transition dipole moment: 8 -> 14 -1.228194e-03 3.239137e-04 3.704064e-05 1.270729e-03 -3.121757e-03 8.233068e-04 9.414793e-05 3.229871e-03 > Transition dipole moment: 8 -> 15 4.209658e-04 -5.971140e-06 4.659886e-07 4.210084e-04 1.069989e-03 -1.517713e-05 1.184425e-06 1.070097e-03 > Transition dipole moment: 8 -> 16 1.506276e-04 -5.514871e-07 1.422717e-06 1.506353e-04 3.828571e-04 -1.401741e-06 3.616186e-06 3.828768e-04 > Transition dipole moment: 8 -> 17 -1.872035e-04 -4.744029e-05 2.206511e-06 1.931336e-04 -4.758239e-04 -1.205812e-04 5.608393e-06 4.908968e-04 > Transition dipole moment: 8 -> 18 -1.450077e-04 -5.191703e-05 2.256010e-06 1.540380e-04 -3.685729e-04 -1.319600e-04 5.734206e-06 3.915256e-04 > Transition dipole moment: 8 -> 19 1.306120e-03 -1.774235e-06 5.781500e-06 1.306134e-03 3.319828e-03 -4.509655e-06 1.469511e-05 3.319863e-03 > Transition dipole moment: 8 -> 20 -3.634502e-03 4.389565e-05 -4.265517e-06 3.634769e-03 -9.237983e-03 1.115716e-04 -1.084186e-05 9.238663e-03 > Transition dipole moment: 8 -> 21 2.467821e-04 -3.414456e-06 5.056605e-06 2.468575e-04 6.272576e-04 -8.678682e-06 1.285261e-05 6.274492e-04 > Transition dipole moment: 8 -> 22 8.352679e-05 -2.187535e-06 5.608070e-07 8.355731e-05 2.123040e-04 -5.560161e-06 1.425429e-06 2.123816e-04 > Transition dipole moment: 8 -> 23 -9.895769e-06 -7.670844e-09 2.356512e-08 9.895800e-06 -2.515254e-05 -1.949735e-08 5.989657e-08 2.515262e-05 > Transition dipole moment: 8 -> 24 1.643822e-05 -6.290647e-07 1.980017e-07 1.645145e-05 4.178180e-05 -1.598923e-06 5.032702e-07 4.181541e-05 > Transition dipole moment: 8 -> 25 -3.306025e-05 1.161930e-07 -8.844027e-08 3.306057e-05 -8.403079e-05 2.953333e-07 -2.247928e-07 8.403161e-05 > Transition dipole moment: 8 -> 26 -1.720613e-04 -1.225558e-08 -2.758427e-07 1.720615e-04 -4.373362e-04 -3.115059e-08 -7.011222e-07 4.373367e-04 > Transition dipole moment: 8 -> 27 5.160496e-05 -4.122735e-06 1.773953e-07 5.176968e-05 1.311667e-04 -1.047895e-05 4.508940e-07 1.315854e-04 > Transition dipole moment: 8 -> 28 -1.927551e-05 1.667764e-06 -1.865112e-07 1.934843e-05 -4.899347e-05 4.239034e-06 -4.740642e-07 4.917880e-05 > Transition dipole moment: 8 -> 29 1.804672e-05 -2.439750e-06 1.707421e-07 1.821169e-05 4.587020e-05 -6.201228e-06 4.339833e-07 4.628951e-05 > Transition dipole moment: 8 -> 30 2.107063e-04 -3.357748e-05 2.002821e-06 2.133743e-04 5.355620e-04 -8.534546e-05 5.090664e-06 5.423434e-04 > Transition dipole moment: 8 -> 31 1.738102e-04 -3.072191e-05 -8.700581e-08 1.765045e-04 4.417816e-04 -7.808732e-05 -2.211468e-07 4.486298e-04 > Transition dipole moment: 8 -> 32 1.166536e-03 -1.900476e-05 1.442165e-06 1.166691e-03 2.965038e-03 -4.830530e-05 3.665619e-06 2.965434e-03 > Transition dipole moment: 8 -> 33 -2.966423e-04 -2.823934e-05 -9.784771e-06 2.981441e-04 -7.539898e-04 -7.177726e-05 -2.487041e-05 7.578068e-04 > Transition dipole moment: 8 -> 34 1.050435e-03 -1.854735e-05 -1.534340e-06 1.050600e-03 2.669940e-03 -4.714267e-05 -3.899905e-06 2.670359e-03 > Transition dipole moment: 8 -> 35 -2.324190e-04 2.047466e-05 -2.022504e-07 2.333192e-04 -5.907503e-04 5.204141e-05 -5.140693e-07 5.930384e-04 > Transition dipole moment: 8 -> 36 -1.003742e-04 3.945052e-06 -2.706101e-09 1.004517e-04 -2.551259e-04 1.002732e-05 -6.878225e-09 2.553229e-04 > Transition dipole moment: 8 -> 37 1.567418e-04 -1.482179e-05 -8.062309e-07 1.574431e-04 3.983981e-04 -3.767325e-05 -2.049235e-06 4.001806e-04 > Transition dipole moment: 8 -> 38 -1.254673e-04 -1.195091e-05 -2.237357e-06 1.260550e-04 -3.189061e-04 -3.037619e-05 -5.686795e-06 3.204000e-04 > Transition dipole moment: 8 -> 39 3.991696e-05 -1.321411e-05 8.290564e-07 4.205548e-05 1.014588e-04 -3.358691e-05 2.107252e-06 1.068944e-04 > Transition dipole moment: 8 -> 40 -1.446645e-04 7.560855e-06 -1.430963e-06 1.448690e-04 -3.677005e-04 1.921778e-05 -3.637145e-06 3.682203e-04 > Transition dipole moment: 8 -> 41 5.506379e-05 -9.053605e-06 4.678971e-07 5.580509e-05 1.399582e-04 -2.301197e-05 1.189276e-06 1.418424e-04 > Transition dipole moment: 8 -> 42 7.050435e-05 -2.586726e-05 1.462551e-06 7.511403e-05 1.792042e-04 -6.574802e-05 3.717434e-06 1.909209e-04 > Transition dipole moment: 8 -> 43 4.106997e-05 8.662850e-07 -2.577313e-08 4.107912e-05 1.043895e-04 2.201877e-06 -6.550878e-08 1.044127e-04 > Transition dipole moment: 8 -> 44 -4.013377e-06 1.145472e-07 -4.000596e-08 4.015210e-06 -1.020099e-05 2.911501e-07 -1.016850e-07 1.020565e-05 > Transition dipole moment: 8 -> 45 -1.717388e-06 -1.494246e-07 2.602069e-10 1.723876e-06 -4.365166e-06 -3.797995e-07 6.613801e-10 4.381657e-06 > Transition dipole moment: 8 -> 46 4.488277e-05 -1.221080e-05 7.364325e-07 4.651998e-05 1.140806e-04 -3.103676e-05 1.871825e-06 1.182420e-04 > Transition dipole moment: 8 -> 47 -4.236866e-05 4.893139e-06 -2.821574e-07 4.265121e-05 -1.076904e-04 1.243712e-05 -7.171728e-07 1.084086e-04 > Transition dipole moment: 8 -> 48 -5.148970e-05 1.674391e-06 -5.118918e-07 5.151946e-05 -1.308738e-04 4.255878e-06 -1.301099e-06 1.309494e-04 > Transition dipole moment: 8 -> 49 -4.987002e-06 -6.706686e-07 5.113140e-08 5.032157e-06 -1.267570e-05 -1.704670e-06 1.299631e-07 1.279047e-05 > Transition dipole moment: 9 -> 10 1.588192e-02 -4.259804e-03 -1.548552e-03 1.651603e-02 4.036782e-02 -1.082734e-02 -3.936027e-03 4.197957e-02 > Transition dipole moment: 9 -> 11 8.455837e-05 8.169578e-04 -2.812792e-05 8.218037e-04 2.149260e-04 2.076500e-03 -7.149406e-05 2.088817e-03 > Transition dipole moment: 9 -> 12 -4.422017e-03 -8.928896e-03 -1.188007e-03 1.003448e-02 -1.123965e-02 -2.269499e-02 -3.019612e-03 2.550511e-02 > Transition dipole moment: 9 -> 13 3.546684e-03 7.347666e-03 -1.245417e-03 8.253376e-03 9.014772e-03 1.867591e-02 -3.165535e-03 2.097799e-02 > Transition dipole moment: 9 -> 14 4.992129e-03 -1.182115e-02 -1.649762e-03 1.293764e-02 1.268873e-02 -3.004636e-02 -4.193279e-03 3.288421e-02 > Transition dipole moment: 9 -> 15 -1.732633e-04 2.021879e-04 1.700257e-05 2.668131e-04 -4.403916e-04 5.139105e-04 4.321624e-05 6.781714e-04 > Transition dipole moment: 9 -> 16 1.760985e-03 -5.973163e-04 -1.742163e-04 1.867674e-03 4.475978e-03 -1.518227e-03 -4.428139e-04 4.747155e-03 > Transition dipole moment: 9 -> 17 3.710615e-03 4.671856e-03 -5.887322e-04 5.995123e-03 9.431444e-03 1.187467e-02 -1.496408e-03 1.523809e-02 > Transition dipole moment: 9 -> 18 3.964103e-03 5.153848e-03 -6.354386e-04 6.532996e-03 1.007575e-02 1.309978e-02 -1.615124e-03 1.660522e-02 > Transition dipole moment: 9 -> 19 3.367612e-03 -1.709585e-03 -5.144278e-04 3.811578e-03 8.559618e-03 -4.345332e-03 -1.307545e-03 9.688068e-03 > Transition dipole moment: 9 -> 20 9.414777e-04 -5.368161e-04 -1.593550e-04 1.095420e-03 2.392998e-03 -1.364451e-03 -4.050401e-04 2.784281e-03 > Transition dipole moment: 9 -> 21 8.256222e-03 -2.467155e-03 -7.062988e-04 8.645862e-03 2.098523e-02 -6.270884e-03 -1.795233e-03 2.197559e-02 > Transition dipole moment: 9 -> 22 4.129502e-05 2.244167e-05 -9.265046e-06 4.790353e-05 1.049615e-04 5.704104e-05 -2.354940e-05 1.217587e-04 > Transition dipole moment: 9 -> 23 1.764925e-04 -9.914556e-05 -2.347722e-05 2.037907e-04 4.485993e-04 -2.520029e-04 -5.967315e-05 5.179843e-04 > Transition dipole moment: 9 -> 24 9.411164e-05 -1.168104e-05 -9.141224e-06 9.527334e-05 2.392080e-04 -2.969025e-05 -2.323468e-05 2.421607e-04 > Transition dipole moment: 9 -> 25 -3.955333e-05 2.201855e-05 -4.285070e-07 4.527102e-05 -1.005345e-04 5.596558e-05 -1.089156e-06 1.150675e-04 > Transition dipole moment: 9 -> 26 -5.829579e-05 2.489220e-04 -6.080993e-06 2.557295e-04 -1.481731e-04 6.326968e-04 -1.545634e-05 6.499996e-04 > Transition dipole moment: 9 -> 27 2.250316e-04 3.550599e-04 -3.474862e-05 4.217988e-04 5.719733e-04 9.024725e-04 -8.832221e-05 1.072106e-03 > Transition dipole moment: 9 -> 28 -2.882321e-04 -4.800789e-05 2.770540e-05 2.935134e-04 -7.326132e-04 -1.220239e-04 7.042011e-05 7.460368e-04 > Transition dipole moment: 9 -> 29 2.136466e-04 2.085560e-04 -3.113393e-05 3.001829e-04 5.430357e-04 5.300965e-04 -7.913458e-05 7.629891e-04 > Transition dipole moment: 9 -> 30 2.599035e-03 2.845971e-03 -3.819063e-04 3.873033e-03 6.606091e-03 7.233737e-03 -9.707093e-04 9.844270e-03 > Transition dipole moment: 9 -> 31 4.093956e-04 4.033642e-04 1.582780e-04 5.961202e-04 1.040580e-03 1.025250e-03 4.023025e-04 1.515187e-03 > Transition dipole moment: 9 -> 32 -1.298495e-04 -1.852132e-04 9.654643e-05 2.459391e-04 -3.300446e-04 -4.707650e-04 2.453966e-04 6.251149e-04 > Transition dipole moment: 9 -> 33 -1.487813e-02 5.104369e-03 1.466261e-03 1.579757e-02 -3.781644e-02 1.297402e-02 3.726864e-03 4.015343e-02 > Transition dipole moment: 9 -> 34 -4.917943e-03 1.330306e-03 5.011184e-04 5.119277e-03 -1.250017e-02 3.381302e-03 1.273716e-03 1.301191e-02 > Transition dipole moment: 9 -> 35 3.462294e-04 -1.916805e-03 3.219662e-05 1.948089e-03 8.800275e-04 -4.872033e-03 8.183565e-05 4.951550e-03 > Transition dipole moment: 9 -> 36 7.877722e-05 -2.914926e-04 1.525554e-06 3.019538e-04 2.002318e-04 -7.409004e-04 3.877571e-06 7.674902e-04 > Transition dipole moment: 9 -> 37 6.760266e-04 3.856287e-04 -3.429652e-05 7.790364e-04 1.718289e-03 9.801705e-04 -8.717307e-05 1.980113e-03 > Transition dipole moment: 9 -> 38 -1.300686e-04 1.372052e-04 8.348163e-05 2.066695e-04 -3.306015e-04 3.487408e-04 2.121892e-04 5.253016e-04 > Transition dipole moment: 9 -> 39 1.210059e-03 1.225875e-03 -1.801919e-04 1.731901e-03 3.075663e-03 3.115863e-03 -4.580021e-04 4.402053e-03 > Transition dipole moment: 9 -> 40 -2.198844e-03 3.504048e-04 1.765682e-04 2.233579e-03 -5.588906e-03 8.906402e-04 4.487918e-04 5.677194e-03 > Transition dipole moment: 9 -> 41 6.016490e-04 8.785344e-04 -1.027234e-04 1.069746e-03 1.529239e-03 2.233012e-03 -2.610969e-04 2.719023e-03 > Transition dipole moment: 9 -> 42 2.102050e-03 2.480944e-03 -3.282487e-04 3.268248e-03 5.342881e-03 6.305931e-03 -8.343251e-04 8.307060e-03 > Transition dipole moment: 9 -> 43 -1.101936e-04 -1.259637e-04 1.840333e-05 1.683692e-04 -2.800844e-04 -3.201679e-04 4.677662e-05 4.279518e-04 > Transition dipole moment: 9 -> 44 -6.825984e-05 2.449499e-05 4.761265e-06 7.267792e-05 -1.734993e-04 6.226006e-05 1.210193e-05 1.847289e-04 > Transition dipole moment: 9 -> 45 3.202925e-06 2.110344e-05 -1.485054e-06 2.139671e-05 8.141025e-06 5.363961e-05 -3.774633e-06 5.438503e-05 > Transition dipole moment: 9 -> 46 1.040518e-03 1.141268e-03 -1.581912e-04 1.552480e-03 2.644734e-03 2.900815e-03 -4.020819e-04 3.946012e-03 > Transition dipole moment: 9 -> 47 -3.577659e-04 -4.074113e-04 5.257793e-05 5.447429e-04 -9.093505e-04 -1.035536e-03 1.336398e-04 1.384599e-03 > Transition dipole moment: 9 -> 48 -7.997672e-04 2.715725e-04 5.675101e-05 8.465223e-04 -2.032806e-03 6.902686e-04 1.442467e-04 2.151645e-03 > Transition dipole moment: 9 -> 49 7.166285e-05 7.753649e-05 -1.124111e-05 1.061783e-04 1.821488e-04 1.970781e-04 -2.857206e-05 2.698784e-04 > Transition dipole moment: 10 -> 11 5.589741e-04 -1.253893e-03 -3.160539e-05 1.373208e-03 1.420771e-03 -3.187080e-03 -8.033291e-05 3.490347e-03 > Transition dipole moment: 10 -> 12 4.594734e-04 3.059517e-03 2.538561e-04 3.104223e-03 1.167865e-03 7.776518e-03 6.452379e-04 7.890150e-03 > Transition dipole moment: 10 -> 13 1.001665e-02 -1.713656e-02 -4.112976e-04 1.985357e-02 2.545979e-02 -4.355680e-02 -1.045415e-03 5.046274e-02 > Transition dipole moment: 10 -> 14 9.834391e-05 5.302577e-03 2.452083e-04 5.309155e-03 2.499653e-04 1.347781e-02 6.232574e-04 1.349453e-02 > Transition dipole moment: 10 -> 15 -9.436989e-05 -1.943042e-04 -4.276523e-06 2.160512e-04 -2.398644e-04 -4.938722e-04 -1.086984e-05 5.491474e-04 > Transition dipole moment: 10 -> 16 4.089311e-05 -3.873949e-05 -9.049228e-06 5.705158e-05 1.039399e-04 -9.846597e-05 -2.300085e-05 1.450107e-04 > Transition dipole moment: 10 -> 17 6.090816e-03 -9.348285e-03 -2.528219e-04 1.116030e-02 1.548131e-02 -2.376098e-02 -6.426093e-04 2.836667e-02 > Transition dipole moment: 10 -> 18 6.537645e-03 -1.024388e-02 -2.764055e-04 1.215542e-02 1.661704e-02 -2.603735e-02 -7.025527e-04 3.089600e-02 > Transition dipole moment: 10 -> 19 -4.355553e-04 -5.851115e-05 -2.605336e-05 4.402394e-04 -1.107071e-03 -1.487205e-04 -6.622106e-05 1.118977e-03 > Transition dipole moment: 10 -> 20 1.757421e-03 -2.627475e-05 -4.906463e-06 1.757624e-03 4.466919e-03 -6.678376e-05 -1.247099e-05 4.467436e-03 > Transition dipole moment: 10 -> 21 4.169908e-04 -1.775186e-04 -3.666167e-05 4.546848e-04 1.059885e-03 -4.512075e-04 -9.318470e-05 1.155694e-03 > Transition dipole moment: 10 -> 22 1.926817e-05 -7.383403e-05 -2.349206e-06 7.634295e-05 4.897482e-05 -1.876674e-04 -5.971087e-06 1.940445e-04 > Transition dipole moment: 10 -> 23 -4.653693e-05 2.921430e-05 -6.355135e-07 5.495057e-05 -1.182851e-04 7.425536e-05 -1.615315e-06 1.396704e-04 > Transition dipole moment: 10 -> 24 5.753745e-05 -2.911078e-05 -1.157840e-06 6.449291e-05 1.462456e-04 -7.399224e-05 -2.942936e-06 1.639247e-04 > Transition dipole moment: 10 -> 25 1.567315e-04 -2.887853e-05 -9.754426e-07 1.593728e-04 3.983718e-04 -7.340192e-05 -2.479328e-06 4.050853e-04 > Transition dipole moment: 10 -> 26 2.915679e-04 -3.721433e-04 -9.089335e-06 4.728478e-04 7.410918e-04 -9.458941e-04 -2.310279e-05 1.201860e-03 > Transition dipole moment: 10 -> 27 3.829484e-04 -6.630243e-04 -1.762171e-05 7.658729e-04 9.733581e-04 -1.685240e-03 -4.478992e-05 1.946655e-03 > Transition dipole moment: 10 -> 28 -1.342104e-04 2.077973e-04 6.281773e-06 2.474502e-04 -3.411289e-04 5.281682e-04 1.596668e-05 6.289558e-04 > Transition dipole moment: 10 -> 29 2.690491e-04 -4.418329e-04 -1.208630e-05 5.174454e-04 6.838547e-04 -1.123027e-03 -3.072030e-05 1.315215e-03 > Transition dipole moment: 10 -> 30 3.578541e-03 -5.821158e-03 -1.580701e-04 6.834971e-03 9.095747e-03 -1.479591e-02 -4.017742e-04 1.737277e-02 > Transition dipole moment: 10 -> 31 1.603738e-04 5.403207e-05 8.876647e-06 1.694639e-04 4.076297e-04 1.373359e-04 2.256219e-05 4.307344e-04 > Transition dipole moment: 10 -> 32 -8.787929e-04 6.810784e-04 2.002141e-05 1.112001e-03 -2.233669e-03 1.731129e-03 5.088935e-05 2.826424e-03 > Transition dipole moment: 10 -> 33 -5.442064e-04 2.439731e-04 7.101797e-05 6.006055e-04 -1.383235e-03 6.201178e-04 1.805097e-04 1.526587e-03 > Transition dipole moment: 10 -> 34 -1.072151e-03 6.574177e-04 3.728840e-05 1.258211e-03 -2.725136e-03 1.670989e-03 9.477768e-05 3.198055e-03 > Transition dipole moment: 10 -> 35 -1.588431e-03 2.791059e-03 6.954487e-05 3.212159e-03 -4.037390e-03 7.094167e-03 1.767655e-04 8.164494e-03 > Transition dipole moment: 10 -> 36 -1.732421e-04 3.949629e-04 1.036500e-05 4.314115e-04 -4.403376e-04 1.003896e-03 2.634522e-05 1.096539e-03 > Transition dipole moment: 10 -> 37 1.857451e-04 -5.762208e-04 -2.363826e-05 6.058799e-04 4.721170e-04 -1.464608e-03 -6.008248e-05 1.539993e-03 > Transition dipole moment: 10 -> 38 -3.233245e-04 3.995549e-04 2.202624e-06 5.139919e-04 -8.218089e-04 1.015568e-03 5.598512e-06 1.306437e-03 > Transition dipole moment: 10 -> 39 1.592692e-03 -2.580458e-03 -7.052579e-05 3.033217e-03 4.048220e-03 -6.558870e-03 -1.792587e-04 7.709669e-03 > Transition dipole moment: 10 -> 40 -3.391783e-04 4.319718e-04 1.850214e-05 5.495306e-04 -8.621055e-04 1.097963e-03 4.702777e-05 1.396768e-03 > Transition dipole moment: 10 -> 41 1.028136e-03 -1.715297e-03 -4.616385e-05 2.000360e-03 2.613262e-03 -4.359852e-03 -1.173368e-04 5.084409e-03 > Transition dipole moment: 10 -> 42 3.094711e-03 -5.043098e-03 -1.366010e-04 5.918507e-03 7.865972e-03 -1.281828e-02 -3.472053e-04 1.504335e-02 > Transition dipole moment: 10 -> 43 -1.845666e-04 2.642068e-04 7.175106e-06 3.223686e-04 -4.691216e-04 6.715468e-04 1.823730e-05 8.193795e-04 > Transition dipole moment: 10 -> 44 3.169168e-06 -8.770092e-06 5.655420e-09 9.325136e-06 8.055223e-06 -2.229135e-05 1.437465e-08 2.370214e-05 > Transition dipole moment: 10 -> 45 2.413841e-05 -3.619320e-05 -9.429940e-07 4.351436e-05 6.135374e-05 -9.199395e-05 -2.396852e-06 1.106025e-04 > Transition dipole moment: 10 -> 46 1.437448e-03 -2.355754e-03 -6.404736e-05 2.760423e-03 3.653630e-03 -5.987731e-03 -1.627922e-04 7.016297e-03 > Transition dipole moment: 10 -> 47 -4.903400e-04 8.230901e-04 2.228543e-05 9.583357e-04 -1.246320e-03 2.092087e-03 5.664392e-05 2.435847e-03 > Transition dipole moment: 10 -> 48 1.468737e-05 -7.678672e-05 7.395032e-07 7.818226e-05 3.733158e-05 -1.951724e-04 1.879630e-06 1.987195e-04 > Transition dipole moment: 10 -> 49 1.049692e-04 -1.638285e-04 -4.381192e-06 1.946214e-04 2.668051e-04 -4.164105e-04 -1.113588e-05 4.946784e-04 > Transition dipole moment: 11 -> 12 -1.069328e-03 -1.807698e-04 -1.081147e-04 1.089876e-03 -2.717962e-03 -4.594710e-04 -2.748001e-04 2.770189e-03 > Transition dipole moment: 11 -> 13 8.641704e-03 -1.302406e-02 -3.271193e-04 1.563369e-02 2.196503e-02 -3.310387e-02 -8.314545e-04 3.973688e-02 > Transition dipole moment: 11 -> 14 -3.023300e-03 1.993113e-03 -3.901254e-05 3.621376e-03 -7.684464e-03 5.065990e-03 -9.916000e-05 9.204623e-03 > Transition dipole moment: 11 -> 15 1.083141e-04 -1.454674e-04 -3.347570e-06 1.813943e-04 2.753070e-04 -3.697413e-04 -8.508675e-06 4.610585e-04 > Transition dipole moment: 11 -> 16 8.230400e-06 -4.415108e-06 -2.332621e-07 9.342755e-06 2.091959e-05 -1.122209e-05 -5.928933e-07 2.374692e-05 > Transition dipole moment: 11 -> 17 4.399254e-03 -6.734710e-03 -1.555767e-04 8.045741e-03 1.118179e-02 -1.711793e-02 -3.954366e-04 2.045024e-02 > Transition dipole moment: 11 -> 18 5.092995e-03 -7.385697e-03 -1.700625e-04 8.973073e-03 1.294511e-02 -1.877257e-02 -4.322559e-04 2.280728e-02 > Transition dipole moment: 11 -> 19 -2.046966e-06 1.969392e-05 6.815282e-08 1.980013e-05 -5.202870e-06 5.005697e-05 1.732272e-07 5.032693e-05 > Transition dipole moment: 11 -> 20 2.303752e-06 1.520858e-05 2.227523e-07 1.538369e-05 5.855556e-06 3.865636e-05 5.661801e-07 3.910144e-05 > Transition dipole moment: 11 -> 21 4.189605e-05 -3.173328e-05 -1.272674e-06 5.257280e-05 1.064891e-04 -8.065797e-05 -3.234814e-06 1.336268e-04 > Transition dipole moment: 11 -> 22 -1.870828e-04 -4.775551e-05 -2.609171e-06 1.930994e-04 -4.755172e-04 -1.213824e-04 -6.631852e-06 4.908098e-04 > Transition dipole moment: 11 -> 23 5.849561e-05 2.872537e-05 7.213152e-07 6.517211e-05 1.486810e-04 7.301261e-05 1.833401e-06 1.656510e-04 > Transition dipole moment: 11 -> 24 -6.786148e-05 -1.768753e-05 -8.752153e-07 7.013413e-05 -1.724867e-04 -4.495722e-05 -2.224576e-06 1.782632e-04 > Transition dipole moment: 11 -> 25 -2.001921e-04 -1.895253e-05 -8.754989e-08 2.010872e-04 -5.088376e-04 -4.817254e-05 -2.225297e-07 5.111129e-04 > Transition dipole moment: 11 -> 26 2.048970e-04 -2.703306e-04 -6.200192e-06 3.392637e-04 5.207962e-04 -6.871121e-04 -1.575932e-05 8.623225e-04 > Transition dipole moment: 11 -> 27 3.521658e-04 -4.794389e-04 -1.101984e-05 5.949822e-04 8.951163e-04 -1.218612e-03 -2.800965e-05 1.512294e-03 > Transition dipole moment: 11 -> 28 -1.061852e-04 1.478813e-04 3.414952e-06 1.820874e-04 -2.698959e-04 3.758768e-04 8.679945e-06 4.628202e-04 > Transition dipole moment: 11 -> 29 2.203365e-04 -3.182847e-04 -7.385577e-06 3.871794e-04 5.600396e-04 -8.089993e-04 -1.877227e-05 9.841121e-04 > Transition dipole moment: 11 -> 30 2.880313e-03 -4.195376e-03 -9.716915e-05 5.089875e-03 7.321026e-03 -1.066358e-02 -2.469794e-04 1.293717e-02 > Transition dipole moment: 11 -> 31 -1.410391e-05 2.378937e-05 6.592915e-07 2.766386e-05 -3.584857e-05 6.046656e-05 1.675752e-06 7.031453e-05 > Transition dipole moment: 11 -> 32 -3.445890e-04 4.817524e-04 1.133260e-05 5.924149e-04 -8.758581e-04 1.224493e-03 2.880460e-05 1.505769e-03 > Transition dipole moment: 11 -> 33 -2.461442e-05 7.483066e-06 2.444579e-06 2.584264e-05 -6.256363e-05 1.902006e-05 6.213501e-06 6.568545e-05 > Transition dipole moment: 11 -> 34 -2.873689e-04 4.155750e-04 1.034279e-05 5.053616e-04 -7.304189e-04 1.056286e-03 2.628876e-05 1.284501e-03 > Transition dipole moment: 11 -> 35 -1.347360e-03 2.025872e-03 4.683366e-05 2.433460e-03 -3.424647e-03 5.149253e-03 1.190393e-04 6.185239e-03 > Transition dipole moment: 11 -> 36 -2.094279e-04 2.808447e-04 6.216543e-06 3.503889e-04 -5.323127e-04 7.138361e-04 1.580088e-05 8.906000e-04 > Transition dipole moment: 11 -> 37 3.231888e-04 -3.287098e-04 -3.992240e-06 4.609957e-04 8.214641e-04 -8.354971e-04 -1.014726e-05 1.171734e-03 > Transition dipole moment: 11 -> 38 -2.385174e-04 4.051334e-04 1.428496e-05 4.703485e-04 -6.062509e-04 1.029747e-03 3.630875e-05 1.195507e-03 > Transition dipole moment: 11 -> 39 1.308218e-03 -1.858604e-03 -4.300156e-05 2.273256e-03 3.325160e-03 -4.724102e-03 -1.092991e-04 5.778043e-03 > Transition dipole moment: 11 -> 40 -2.124831e-04 2.904487e-04 6.829235e-06 3.599391e-04 -5.400782e-04 7.382472e-04 1.735819e-05 9.148741e-04 > Transition dipole moment: 11 -> 41 8.801723e-04 -1.237586e-03 -2.856747e-05 1.518927e-03 2.237175e-03 -3.145630e-03 -7.261127e-05 3.860727e-03 > Transition dipole moment: 11 -> 42 2.584723e-03 -3.637066e-03 -8.416200e-05 4.462748e-03 6.569712e-03 -9.244501e-03 -2.139185e-04 1.134318e-02 > Transition dipole moment: 11 -> 43 -1.323113e-04 1.901762e-04 4.411202e-06 2.317169e-04 -3.363020e-04 4.833797e-04 1.121216e-05 5.889658e-04 > Transition dipole moment: 11 -> 44 3.134627e-06 -7.036352e-06 -1.684540e-07 7.704837e-06 7.967430e-06 -1.788463e-05 -4.281676e-07 1.958375e-05 > Transition dipole moment: 11 -> 45 1.589399e-05 -2.619089e-05 -6.017191e-07 3.064219e-05 4.039850e-05 -6.657062e-05 -1.529418e-06 7.788469e-05 > Transition dipole moment: 11 -> 46 1.213110e-03 -1.698168e-03 -3.932210e-05 2.087333e-03 3.083419e-03 -4.316314e-03 -9.994683e-05 5.305471e-03 > Transition dipole moment: 11 -> 47 -4.282531e-04 5.936026e-04 1.372435e-05 7.320882e-04 -1.088511e-03 1.508788e-03 3.488381e-05 1.860783e-03 > Transition dipole moment: 11 -> 48 4.346450e-05 -6.406313e-05 -1.434612e-06 7.742935e-05 1.104758e-04 -1.628323e-04 -3.646421e-06 1.968058e-04 > Transition dipole moment: 11 -> 49 8.505338e-05 -1.188847e-04 -2.795825e-06 1.462035e-04 2.161842e-04 -3.021747e-04 -7.106279e-06 3.716122e-04 > Transition dipole moment: 12 -> 13 3.388176e-02 6.479809e-02 6.806086e-03 7.343765e-02 8.611887e-02 1.647003e-01 1.729935e-02 1.866599e-01 > Transition dipole moment: 12 -> 14 1.317220e-01 1.675993e-01 2.097338e-02 2.141963e-01 3.348039e-01 4.259949e-01 5.330903e-02 5.444329e-01 > Transition dipole moment: 12 -> 15 -7.187873e-05 1.384153e-04 2.930733e-06 1.559934e-04 -1.826975e-04 3.518167e-04 7.449182e-06 3.964958e-04 > Transition dipole moment: 12 -> 16 -1.949666e-04 -3.146241e-04 -4.018254e-05 3.723103e-04 -4.955558e-04 -7.996948e-04 -1.021339e-04 9.463185e-04 > Transition dipole moment: 12 -> 17 -5.159966e-03 4.881986e-03 -6.558875e-06 7.103456e-03 -1.311533e-02 1.240877e-02 -1.667100e-05 1.805519e-02 > Transition dipole moment: 12 -> 18 -5.499785e-03 5.459794e-03 5.195938e-06 7.749647e-03 -1.397906e-02 1.387742e-02 1.320676e-05 1.969764e-02 > Transition dipole moment: 12 -> 19 -2.986274e-04 -8.448182e-04 -1.049743e-04 9.021728e-04 -7.590354e-04 -2.147314e-03 -2.668182e-04 2.293095e-03 > Transition dipole moment: 12 -> 20 -2.072339e-04 -2.432415e-04 -2.295838e-05 3.203739e-04 -5.267361e-04 -6.182585e-04 -5.835440e-05 8.143093e-04 > Transition dipole moment: 12 -> 21 -8.789532e-04 -1.098241e-03 -1.421675e-04 1.413826e-03 -2.234077e-03 -2.791452e-03 -3.613538e-04 3.593588e-03 > Transition dipole moment: 12 -> 22 -1.080796e-04 1.323390e-05 -3.217718e-06 1.089343e-04 -2.747110e-04 3.363723e-05 -8.178624e-06 2.768835e-04 > Transition dipole moment: 12 -> 23 -1.257024e-04 -4.208304e-04 -4.897389e-05 4.419250e-04 -3.195038e-04 -1.069644e-03 -1.244792e-04 1.123262e-03 > Transition dipole moment: 12 -> 24 1.839132e-04 -2.931535e-05 -4.783984e-06 1.862964e-04 4.674608e-04 -7.451220e-05 -1.215968e-05 4.735182e-04 > Transition dipole moment: 12 -> 25 -1.913090e-04 -9.730240e-05 -1.269167e-05 2.150069e-04 -4.862591e-04 -2.473181e-04 -3.225902e-05 5.464932e-04 > Transition dipole moment: 12 -> 26 -2.529206e-04 2.796412e-04 1.824078e-05 3.774927e-04 -6.428601e-04 7.107771e-04 4.636344e-05 9.594909e-04 > Transition dipole moment: 12 -> 27 -3.362468e-04 3.781005e-04 3.238421e-06 5.059964e-04 -8.546543e-04 9.610357e-04 8.231247e-06 1.286115e-03 > Transition dipole moment: 12 -> 28 1.286971e-04 -9.418261e-05 1.759369e-06 1.594879e-04 3.271154e-04 -2.393884e-04 4.471870e-06 4.053780e-04 > Transition dipole moment: 12 -> 29 -2.265892e-04 2.520530e-04 2.598022e-06 3.389398e-04 -5.759325e-04 6.406551e-04 6.603515e-06 8.614992e-04 > Transition dipole moment: 12 -> 30 -3.048172e-03 3.215375e-03 1.820736e-05 4.430611e-03 -7.747681e-03 8.172669e-03 4.627849e-05 1.126149e-02 > Transition dipole moment: 12 -> 31 -5.538169e-05 1.735536e-04 2.336943e-05 1.836684e-04 -1.407662e-04 4.411292e-04 5.939917e-05 4.668387e-04 > Transition dipole moment: 12 -> 32 3.747820e-04 -3.216081e-04 1.238353e-06 4.938571e-04 9.526011e-04 -8.174465e-04 3.147580e-06 1.255260e-03 > Transition dipole moment: 12 -> 33 -2.213465e-04 1.388413e-04 2.932565e-05 2.629281e-04 -5.626068e-04 3.528994e-04 7.453838e-05 6.682966e-04 > Transition dipole moment: 12 -> 34 5.100459e-04 -2.852051e-04 -1.207271e-05 5.844950e-04 1.296408e-03 -7.249191e-04 -3.068578e-05 1.485639e-03 > Transition dipole moment: 12 -> 35 1.629254e-03 -1.291772e-03 2.795638e-05 2.079405e-03 4.141153e-03 -3.283358e-03 7.105805e-05 5.285322e-03 > Transition dipole moment: 12 -> 36 6.147750e-04 3.650897e-04 7.096696e-05 7.185229e-04 1.562603e-03 9.279656e-04 1.803801e-04 1.826303e-03 > Transition dipole moment: 12 -> 37 -5.815214e-03 -6.962572e-03 -8.923407e-04 9.115394e-03 -1.478080e-02 -1.769710e-02 -2.268104e-03 2.316902e-02 > Transition dipole moment: 12 -> 38 -7.517178e-03 -1.038785e-02 -1.250927e-03 1.288333e-02 -1.910676e-02 -2.640330e-02 -3.179540e-03 3.274618e-02 > Transition dipole moment: 12 -> 39 -1.347466e-03 1.405848e-03 5.574430e-06 1.947333e-03 -3.424918e-03 3.573309e-03 1.416879e-05 4.949627e-03 > Transition dipole moment: 12 -> 40 4.096699e-04 1.120017e-05 2.855063e-05 4.108162e-04 1.041277e-03 2.846799e-05 7.256848e-05 1.044191e-03 > Transition dipole moment: 12 -> 41 -9.189026e-04 9.334957e-04 5.165762e-06 1.309894e-03 -2.335618e-03 2.372710e-03 1.313006e-05 3.329420e-03 > Transition dipole moment: 12 -> 42 -2.524926e-03 2.892165e-03 2.845313e-05 3.839360e-03 -6.417724e-03 7.351152e-03 7.232065e-05 9.758681e-03 > Transition dipole moment: 12 -> 43 1.339009e-04 -1.491383e-04 -1.277893e-06 2.004328e-04 3.403423e-04 -3.790718e-04 -3.248080e-06 5.094496e-04 > Transition dipole moment: 12 -> 44 5.027233e-06 1.364430e-05 1.086320e-06 1.458149e-05 1.277795e-05 3.468035e-05 2.761150e-06 3.706247e-05 > Transition dipole moment: 12 -> 45 -1.863623e-05 2.019558e-05 7.759150e-08 2.748047e-05 -4.736857e-05 5.133205e-05 1.972180e-07 6.984840e-05 > Transition dipole moment: 12 -> 46 -1.191430e-03 1.332994e-03 1.124101e-05 1.787878e-03 -3.028314e-03 3.388134e-03 2.857181e-05 4.544333e-03 > Transition dipole moment: 12 -> 47 4.246573e-04 -4.551559e-04 -2.524774e-06 6.225007e-04 1.079371e-03 -1.156891e-03 -6.417336e-06 1.582239e-03 > Transition dipole moment: 12 -> 48 3.625112e-05 1.450978e-04 1.255599e-05 1.500839e-04 9.214118e-05 3.688020e-04 3.191415e-05 3.814753e-04 > Transition dipole moment: 12 -> 49 -2.383388e-05 1.592708e-04 8.302946e-06 1.612581e-04 -6.057970e-05 4.048261e-04 2.110399e-05 4.098774e-04 > Transition dipole moment: 13 -> 14 2.798353e-02 5.174579e-02 4.813218e-03 5.902433e-02 7.112704e-02 1.315247e-01 1.223398e-02 1.500249e-01 > Transition dipole moment: 13 -> 15 1.291481e-03 -2.062663e-03 -4.764746e-05 2.434086e-03 3.282617e-03 -5.242768e-03 -1.211078e-04 6.186830e-03 > Transition dipole moment: 13 -> 16 8.007916e-05 -2.016301e-04 -1.980122e-05 2.178520e-04 2.035410e-04 -5.124928e-04 -5.032969e-05 5.537246e-04 > Transition dipole moment: 13 -> 17 5.850775e-02 -9.548913e-02 -2.285029e-03 1.120114e-01 1.487119e-01 -2.427092e-01 -5.807966e-03 2.847046e-01 > Transition dipole moment: 13 -> 18 6.435364e-02 -1.046533e-01 -2.500967e-03 1.228819e-01 1.635707e-01 -2.660023e-01 -6.356826e-03 3.123347e-01 > Transition dipole moment: 13 -> 19 4.910297e-05 -2.896461e-05 -4.009066e-05 6.969441e-05 1.248073e-04 -7.362072e-05 -1.019003e-04 1.771456e-04 > Transition dipole moment: 13 -> 20 -3.115677e-04 1.756837e-04 -6.227833e-06 3.577401e-04 -7.919263e-04 4.465434e-04 -1.582958e-05 9.092848e-04 > Transition dipole moment: 13 -> 21 4.454470e-04 -9.739544e-04 -8.064156e-05 1.074017e-03 1.132214e-03 -2.475546e-03 -2.049704e-04 2.729880e-03 > Transition dipole moment: 13 -> 22 2.313770e-04 -7.146398e-04 -1.859936e-05 7.513929e-04 5.881017e-04 -1.816434e-03 -4.727486e-05 1.909851e-03 > Transition dipole moment: 13 -> 23 -8.937116e-05 2.591417e-04 -4.533915e-06 2.741573e-04 -2.271589e-04 6.586727e-04 -1.152406e-05 6.968384e-04 > Transition dipole moment: 13 -> 24 1.115630e-04 -3.936719e-04 -1.352490e-05 4.093981e-04 2.835650e-04 -1.000614e-03 -3.437688e-05 1.040586e-03 > Transition dipole moment: 13 -> 25 5.172554e-05 -2.434860e-04 -6.875197e-06 2.490145e-04 1.314732e-04 -6.188798e-04 -1.747501e-05 6.329319e-04 > Transition dipole moment: 13 -> 26 2.358360e-03 -3.746347e-03 -8.679811e-05 4.427698e-03 5.994355e-03 -9.522267e-03 -2.206188e-04 1.125409e-02 > Transition dipole moment: 13 -> 27 4.191688e-03 -6.784676e-03 -1.613042e-04 7.976722e-03 1.065421e-02 -1.724493e-02 -4.099944e-04 2.027481e-02 > Transition dipole moment: 13 -> 28 -1.292023e-03 2.097877e-03 5.104755e-05 2.464350e-03 -3.283995e-03 5.332274e-03 1.297500e-04 6.263753e-03 > Transition dipole moment: 13 -> 29 2.776393e-03 -4.508321e-03 -1.076164e-04 5.295744e-03 7.056889e-03 -1.145901e-02 -2.735336e-04 1.346044e-02 > Transition dipole moment: 13 -> 30 3.655246e-02 -5.943334e-02 -1.419040e-03 6.978838e-02 9.290711e-02 -1.510645e-01 -3.606842e-03 1.773844e-01 > Transition dipole moment: 13 -> 31 -3.310833e-04 4.136052e-04 2.078019e-05 5.302049e-04 -8.415299e-04 1.051280e-03 5.281798e-05 1.347647e-03 > Transition dipole moment: 13 -> 32 -4.070924e-03 6.833191e-03 1.635861e-04 7.955607e-03 -1.034726e-02 1.736824e-02 4.157945e-04 2.022114e-02 > Transition dipole moment: 13 -> 33 -6.581892e-04 2.134192e-04 6.219354e-05 6.947150e-04 -1.672951e-03 5.424576e-04 1.580802e-04 1.765790e-03 > Transition dipole moment: 13 -> 34 -3.700909e-03 5.912028e-03 1.584794e-04 6.976670e-03 -9.406774e-03 1.502688e-02 4.028144e-04 1.773293e-02 > Transition dipole moment: 13 -> 35 -1.737574e-02 2.856036e-02 6.783472e-04 3.343757e-02 -4.416474e-02 7.259322e-02 1.724187e-03 8.498984e-02 > Transition dipole moment: 13 -> 36 -3.487916e-03 6.021486e-03 1.972516e-04 6.961520e-03 -8.865401e-03 1.530509e-02 5.013637e-04 1.769442e-02 > Transition dipole moment: 13 -> 37 1.727506e-03 -6.836295e-03 -3.436793e-04 7.059555e-03 4.390883e-03 -1.737613e-02 -8.735458e-04 1.794360e-02 > Transition dipole moment: 13 -> 38 -5.047836e-03 2.402017e-03 -1.992367e-04 5.593749e-03 -1.283032e-02 6.105320e-03 -5.064093e-04 1.421790e-02 > Transition dipole moment: 13 -> 39 1.620984e-02 -2.633668e-02 -6.295369e-04 3.093179e-02 4.120132e-02 -6.694117e-02 -1.600124e-03 7.862079e-02 > Transition dipole moment: 13 -> 40 -2.561533e-03 4.213603e-03 1.125644e-04 4.932400e-03 -6.510768e-03 1.070991e-02 2.861103e-04 1.253691e-02 > Transition dipole moment: 13 -> 41 1.080732e-02 -1.752320e-02 -4.185913e-04 2.059213e-02 2.746947e-02 -4.453955e-02 -1.063953e-03 5.234000e-02 > Transition dipole moment: 13 -> 42 3.174219e-02 -5.149328e-02 -1.226372e-03 6.050313e-02 8.068062e-02 -1.308829e-01 -3.117127e-03 1.537836e-01 > Transition dipole moment: 13 -> 43 -1.655967e-03 2.693491e-03 6.425544e-05 3.162475e-03 -4.209049e-03 6.846173e-03 1.633211e-04 8.038212e-03 > Transition dipole moment: 13 -> 44 5.935969e-05 -9.792871e-05 -1.948037e-06 1.145312e-04 1.508773e-04 -2.489100e-04 -4.951418e-06 2.911094e-04 > Transition dipole moment: 13 -> 45 2.270531e-04 -3.709639e-04 -8.790690e-06 4.350226e-04 5.771116e-04 -9.428965e-04 -2.234371e-05 1.105717e-03 > Transition dipole moment: 13 -> 46 1.482115e-02 -2.404774e-02 -5.734153e-04 2.825401e-02 3.767160e-02 -6.112327e-02 -1.457477e-03 7.181454e-02 > Transition dipole moment: 13 -> 47 -5.182612e-03 8.407026e-03 2.006565e-04 9.878148e-03 -1.317289e-02 2.136853e-02 5.100181e-04 2.510775e-02 > Transition dipole moment: 13 -> 48 5.653058e-04 -8.955827e-04 -1.705911e-05 1.059212e-03 1.436864e-03 -2.276345e-03 -4.335995e-05 2.692249e-03 > Transition dipole moment: 13 -> 49 1.041897e-03 -1.667284e-03 -3.796321e-05 1.966425e-03 2.648238e-03 -4.237815e-03 -9.649289e-05 4.998154e-03 > Transition dipole moment: 14 -> 15 1.521073e-04 9.807165e-04 6.899043e-05 9.948373e-04 3.866184e-04 2.492733e-03 1.753562e-04 2.528625e-03 > Transition dipole moment: 14 -> 16 -3.228139e-05 -3.715298e-04 -3.747034e-05 3.748073e-04 -8.205114e-05 -9.443348e-04 -9.524011e-05 9.526654e-04 > Transition dipole moment: 14 -> 17 3.945677e-03 4.401990e-02 2.661415e-03 4.427644e-02 1.002891e-02 1.118874e-01 6.764642e-03 1.125395e-01 > Transition dipole moment: 14 -> 18 3.778996e-03 4.765941e-02 2.864895e-03 4.789476e-02 9.605251e-03 1.211382e-01 7.281838e-03 1.217363e-01 > Transition dipole moment: 14 -> 19 -1.825830e-04 -7.805427e-04 -8.584317e-05 8.061963e-04 -4.640797e-04 -1.983942e-03 -2.181916e-04 2.049147e-03 > Transition dipole moment: 14 -> 20 -1.033591e-04 -2.303666e-04 -5.613069e-05 2.586553e-04 -2.627127e-04 -5.855337e-04 -1.426700e-04 6.574362e-04 > Transition dipole moment: 14 -> 21 4.718906e-05 -1.461613e-03 -1.458888e-04 1.469634e-03 1.199426e-04 -3.715051e-03 -3.708123e-04 3.735437e-03 > Transition dipole moment: 14 -> 22 -9.722700e-05 3.958925e-04 1.379585e-05 4.078901e-04 -2.471264e-04 1.006259e-03 3.506556e-05 1.036753e-03 > Transition dipole moment: 14 -> 23 -7.889675e-05 -4.909708e-04 -4.372398e-05 4.991881e-04 -2.005356e-04 -1.247923e-03 -1.111353e-04 1.268810e-03 > Transition dipole moment: 14 -> 24 1.483055e-04 -6.288021e-04 -3.302065e-05 6.468980e-04 3.769552e-04 -1.598256e-03 -8.393014e-05 1.644251e-03 > Transition dipole moment: 14 -> 25 -1.429125e-04 3.801069e-04 5.821412e-06 4.061270e-04 -3.632474e-04 9.661357e-04 1.479656e-05 1.032272e-03 > Transition dipole moment: 14 -> 26 6.028969e-05 2.022912e-03 9.089254e-05 2.025850e-03 1.532411e-04 5.141730e-03 2.310258e-04 5.149199e-03 > Transition dipole moment: 14 -> 27 1.815964e-04 3.015659e-03 1.792864e-04 3.026437e-03 4.615721e-04 7.665043e-03 4.557006e-04 7.692438e-03 > Transition dipole moment: 14 -> 28 -3.946066e-05 -9.271142e-04 -5.279288e-05 9.294542e-04 -1.002990e-04 -2.356490e-03 -1.341861e-04 2.362437e-03 > Transition dipole moment: 14 -> 29 1.287231e-04 1.978058e-03 1.158095e-04 1.985622e-03 3.271815e-04 5.027722e-03 2.943584e-04 5.046948e-03 > Transition dipole moment: 14 -> 30 1.548728e-03 2.618412e-02 1.537157e-03 2.627489e-02 3.936476e-03 6.655342e-02 3.907063e-03 6.678412e-02 > Transition dipole moment: 14 -> 31 -3.090262e-05 2.397376e-05 9.775358e-06 4.031465e-05 -7.854664e-05 6.093524e-05 2.484649e-05 1.024696e-04 > Transition dipole moment: 14 -> 32 -2.274871e-04 -2.966502e-03 -1.630265e-04 2.979675e-03 -5.782147e-04 -7.540098e-03 -4.143721e-04 7.573580e-03 > Transition dipole moment: 14 -> 33 -2.165989e-04 9.182195e-05 2.166948e-05 2.362539e-04 -5.505396e-04 2.333882e-04 5.507834e-05 6.004978e-04 > Transition dipole moment: 14 -> 34 -5.439905e-04 -2.346352e-03 -6.997400e-05 2.409604e-03 -1.382686e-03 -5.963834e-03 -1.778562e-04 6.124604e-03 > Transition dipole moment: 14 -> 35 1.479685e-03 -1.242264e-02 -6.540767e-04 1.252754e-02 3.760985e-03 -3.157521e-02 -1.662498e-03 3.184184e-02 > Transition dipole moment: 14 -> 36 -6.796394e-03 9.979057e-03 4.531964e-04 1.208213e-02 -1.727471e-02 2.536424e-02 1.151911e-03 3.070972e-02 > Transition dipole moment: 14 -> 37 -3.009627e-03 2.566264e-05 -2.825426e-04 3.022969e-03 -7.649710e-03 6.522794e-05 -7.181518e-04 7.683623e-03 > Transition dipole moment: 14 -> 38 -7.487454e-03 -1.268433e-02 -1.346742e-03 1.479080e-02 -1.903121e-02 -3.224035e-02 -3.423078e-03 3.759448e-02 > Transition dipole moment: 14 -> 39 4.767714e-04 1.127476e-02 6.502781e-04 1.130355e-02 1.211832e-03 2.865758e-02 1.652842e-03 2.873077e-02 > Transition dipole moment: 14 -> 40 -5.980227e-05 -1.514439e-03 -7.489927e-05 1.517469e-03 -1.520023e-04 -3.849321e-03 -1.903750e-04 3.857023e-03 > Transition dipole moment: 14 -> 41 3.443002e-04 7.653758e-03 4.382782e-04 7.674024e-03 8.751241e-04 1.945392e-02 1.113992e-03 1.950543e-02 > Transition dipole moment: 14 -> 42 1.249517e-03 2.247074e-02 1.318443e-03 2.254404e-02 3.175955e-03 5.711492e-02 3.351147e-03 5.730123e-02 > Transition dipole moment: 14 -> 43 -6.808852e-05 -1.175534e-03 -6.871508e-05 1.179507e-03 -1.730638e-04 -2.987909e-03 -1.746564e-04 2.998009e-03 > Transition dipole moment: 14 -> 44 5.969683e-06 4.528659e-05 3.230107e-06 4.579242e-05 1.517342e-05 1.151070e-04 8.210114e-06 1.163927e-04 > Transition dipole moment: 14 -> 45 1.066767e-05 1.634876e-04 9.819989e-06 1.641293e-04 2.711451e-05 4.155440e-04 2.495993e-05 4.171751e-04 > Transition dipole moment: 14 -> 46 5.613013e-04 1.047996e-02 6.130815e-04 1.051287e-02 1.426686e-03 2.663741e-02 1.558298e-03 2.672106e-02 > Transition dipole moment: 14 -> 47 -1.716474e-04 -3.659687e-03 -2.133082e-04 3.669915e-03 -4.362844e-04 -9.301999e-03 -5.421754e-04 9.327995e-03 > Transition dipole moment: 14 -> 48 1.336622e-04 3.187105e-04 2.586740e-05 3.465704e-04 3.397354e-04 8.100814e-04 6.574838e-05 8.808943e-04 > Transition dipole moment: 14 -> 49 1.219891e-04 8.046822e-04 5.519956e-05 8.157461e-04 3.100655e-04 2.045299e-03 1.403033e-04 2.073420e-03 > Transition dipole moment: 15 -> 16 3.729123e-07 3.034764e-06 3.751637e-07 3.080520e-06 9.478487e-07 7.713603e-06 9.535712e-07 7.829903e-06 > Transition dipole moment: 15 -> 17 1.729059e-03 6.037650e-04 1.465415e-04 1.837295e-03 4.394831e-03 1.534618e-03 3.724714e-04 4.669939e-03 > Transition dipole moment: 15 -> 18 2.299307e-03 6.047618e-04 1.563074e-04 2.382642e-03 5.844257e-03 1.537151e-03 3.972938e-04 6.056072e-03 > Transition dipole moment: 15 -> 19 3.360574e-06 6.957293e-06 3.291810e-07 7.733418e-06 8.541730e-06 1.768368e-05 8.366948e-07 1.965639e-05 > Transition dipole moment: 15 -> 20 -3.645467e-05 -8.346696e-06 -3.703355e-07 3.739983e-05 -9.265854e-05 -2.121519e-05 -9.412992e-07 9.506090e-05 > Transition dipole moment: 15 -> 21 7.024281e-06 9.433104e-06 1.598205e-06 1.186921e-05 1.785394e-05 2.397656e-05 4.062232e-06 3.016854e-05 > Transition dipole moment: 15 -> 22 3.613056e-06 -6.183448e-06 1.779334e-08 7.161670e-06 9.183474e-06 -1.571676e-05 4.522616e-08 1.820315e-05 > Transition dipole moment: 15 -> 23 1.200240e-06 6.242780e-06 2.915590e-07 6.363795e-06 3.050708e-06 1.586757e-05 7.410692e-07 1.617516e-05 > Transition dipole moment: 15 -> 24 -2.201750e-07 -2.557250e-06 1.958507e-08 2.566786e-06 -5.596291e-07 -6.499883e-06 4.978029e-08 6.524120e-06 > Transition dipole moment: 15 -> 25 -5.908854e-06 -2.375489e-06 1.151534e-07 6.369518e-06 -1.501881e-05 -6.037892e-06 2.926908e-07 1.618970e-05 > Transition dipole moment: 15 -> 26 4.803910e-05 1.958150e-05 6.572549e-06 5.229138e-05 1.221032e-04 4.977122e-05 1.670576e-05 1.329115e-04 > Transition dipole moment: 15 -> 27 5.640688e-06 3.698318e-05 9.440100e-06 3.858352e-05 1.433720e-05 9.400188e-05 2.399435e-05 9.806955e-05 > Transition dipole moment: 15 -> 28 -3.615645e-05 -1.035532e-05 -2.948060e-06 3.772549e-05 -9.190055e-05 -2.632061e-05 -7.493222e-06 9.588865e-05 > Transition dipole moment: 15 -> 29 7.775431e-05 2.146181e-05 6.270158e-06 8.090523e-05 1.976318e-04 5.455050e-05 1.593715e-05 2.056406e-04 > Transition dipole moment: 15 -> 30 1.036911e-03 2.840859e-04 8.231755e-05 1.078270e-03 2.635566e-03 7.220746e-04 2.092304e-04 2.740689e-03 > Transition dipole moment: 15 -> 31 -7.023614e-06 -3.025010e-06 -6.818191e-07 7.677677e-06 -1.785225e-05 -7.688811e-06 -1.733012e-06 1.951471e-05 > Transition dipole moment: 15 -> 32 -1.212172e-04 -3.109257e-05 -9.263354e-06 1.254838e-04 -3.081035e-04 -7.902943e-05 -2.354510e-05 3.189480e-04 > Transition dipole moment: 15 -> 33 -3.735459e-06 -1.061671e-06 2.678897e-07 3.892629e-06 -9.494591e-06 -2.698499e-06 6.809079e-07 9.894078e-06 > Transition dipole moment: 15 -> 34 -7.169676e-05 -2.586482e-05 -1.000241e-05 7.687303e-05 -1.822350e-04 -6.574182e-05 -2.542359e-05 1.953918e-04 > Transition dipole moment: 15 -> 35 -4.640281e-04 -3.180768e-05 -2.863157e-05 4.659974e-04 -1.179442e-03 -8.084708e-05 -7.277420e-05 1.184448e-03 > Transition dipole moment: 15 -> 36 -8.725616e-05 -2.639650e-05 -6.486826e-06 9.139197e-05 -2.217831e-04 -6.709323e-05 -1.648787e-05 2.322953e-04 > Transition dipole moment: 15 -> 37 2.350574e-04 2.154912e-04 2.631071e-05 3.199699e-04 5.974565e-04 5.477242e-04 6.687518e-05 8.132824e-04 > Transition dipole moment: 15 -> 38 -1.867828e-04 -1.505689e-04 -1.967435e-05 2.407195e-04 -4.747545e-04 -3.827081e-04 -5.000723e-05 6.118481e-04 > Transition dipole moment: 15 -> 39 4.920864e-04 1.049696e-04 3.448320e-05 5.043380e-04 1.250759e-03 2.668063e-04 8.764756e-05 1.281899e-03 > Transition dipole moment: 15 -> 40 -7.428115e-05 -2.061506e-05 -5.860409e-06 7.731115e-05 -1.888039e-04 -5.239827e-05 -1.489568e-05 1.965054e-04 > Transition dipole moment: 15 -> 41 3.105694e-04 7.652360e-05 2.385742e-05 3.207466e-04 7.893888e-04 1.945036e-04 6.063951e-05 8.152567e-04 > Transition dipole moment: 15 -> 42 9.264473e-04 2.296250e-04 6.969014e-05 9.570209e-04 2.354795e-03 5.836485e-04 1.771347e-04 2.432505e-03 > Transition dipole moment: 15 -> 43 -8.024199e-05 -1.119006e-05 -3.676678e-06 8.110186e-05 -2.039548e-04 -2.844229e-05 -9.345186e-06 2.061404e-04 > Transition dipole moment: 15 -> 44 1.883316e-06 3.616795e-07 1.252175e-07 1.921814e-06 4.786912e-06 9.192979e-07 3.182711e-07 4.884766e-06 > Transition dipole moment: 15 -> 45 7.055865e-06 1.706492e-06 4.977467e-07 7.276338e-06 1.793422e-05 4.337472e-06 1.265146e-06 1.849461e-05 > Transition dipole moment: 15 -> 46 4.475688e-04 1.065459e-04 3.255284e-05 4.612261e-04 1.137607e-03 2.708128e-04 8.274108e-05 1.172320e-03 > Transition dipole moment: 15 -> 47 -1.450540e-04 -3.708842e-05 -1.132616e-05 1.501483e-04 -3.686906e-04 -9.426937e-05 -2.878822e-05 3.816389e-04 > Transition dipole moment: 15 -> 48 1.526664e-05 2.260041e-06 1.034712e-06 1.546767e-05 3.880393e-05 5.744452e-06 2.629977e-06 3.931489e-05 > Transition dipole moment: 15 -> 49 3.343512e-05 1.054700e-05 2.462923e-06 3.514559e-05 8.498362e-05 2.680780e-05 6.260126e-06 8.933120e-05 > Transition dipole moment: 16 -> 17 2.302307e-03 3.637685e-05 9.982630e-06 2.302616e-03 5.851882e-03 9.246075e-05 2.537332e-05 5.852667e-03 > Transition dipole moment: 16 -> 18 2.250972e-03 4.376916e-05 1.054745e-05 2.251422e-03 5.721402e-03 1.112501e-04 2.680895e-05 5.722546e-03 > Transition dipole moment: 16 -> 19 1.057859e-04 -1.009422e-05 -2.533652e-06 1.062967e-04 2.688811e-04 -2.565696e-05 -6.439902e-06 2.701792e-04 > Transition dipole moment: 16 -> 20 3.975724e-05 -3.717898e-06 -5.991780e-07 3.993520e-05 1.010529e-04 -9.449957e-06 -1.522959e-06 1.015052e-04 > Transition dipole moment: 16 -> 21 -1.794095e-02 5.525298e-04 9.377143e-06 1.794946e-02 -4.560137e-02 1.404391e-03 2.383432e-05 4.562299e-02 > Transition dipole moment: 16 -> 22 1.292514e-04 -4.085378e-06 -1.153696e-07 1.293160e-04 3.285244e-04 -1.038400e-05 -2.932403e-07 3.286886e-04 > Transition dipole moment: 16 -> 23 -1.352077e-04 4.645709e-06 5.336684e-08 1.352875e-04 -3.436638e-04 1.180822e-05 1.356450e-07 3.438667e-04 > Transition dipole moment: 16 -> 24 1.256882e-03 -4.002794e-05 -9.430907e-07 1.257519e-03 3.194675e-03 -1.017409e-04 -2.397098e-06 3.196296e-03 > Transition dipole moment: 16 -> 25 2.258432e-04 -6.570097e-06 -8.288557e-08 2.259388e-04 5.740362e-04 -1.669952e-05 -2.106742e-07 5.742791e-04 > Transition dipole moment: 16 -> 26 1.255876e-03 -3.423861e-05 6.095045e-08 1.256342e-03 3.192118e-03 -8.702589e-05 1.549206e-07 3.193304e-03 > Transition dipole moment: 16 -> 27 -1.966178e-04 1.325468e-05 9.594803e-07 1.970664e-04 -4.997528e-04 3.369005e-05 2.438756e-06 5.008930e-04 > Transition dipole moment: 16 -> 28 2.667468e-02 -8.387226e-04 -1.916276e-05 2.668787e-02 6.780028e-02 -2.131821e-03 -4.870689e-05 6.783381e-02 > Transition dipole moment: 16 -> 29 6.745563e-03 -2.071996e-04 -4.323707e-06 6.748746e-03 1.714551e-02 -5.266491e-04 -1.098977e-05 1.715360e-02 > Transition dipole moment: 16 -> 30 2.586584e-04 5.072224e-05 6.177496e-06 2.636571e-04 6.574442e-04 1.289231e-04 1.570163e-05 6.701496e-04 > Transition dipole moment: 16 -> 31 -7.321517e-05 3.357847e-06 8.390678e-07 7.329693e-05 -1.860944e-04 8.534797e-06 2.132698e-06 1.863023e-04 > Transition dipole moment: 16 -> 32 -3.627498e-05 -5.199181e-06 -4.354547e-07 3.664826e-05 -9.220182e-05 -1.321500e-05 -1.106816e-06 9.315061e-05 > Transition dipole moment: 16 -> 33 -2.752121e-05 2.597959e-05 8.027011e-06 3.868836e-05 -6.995195e-05 6.603356e-05 2.040263e-05 9.833602e-05 > Transition dipole moment: 16 -> 34 -2.093493e-05 1.356255e-06 1.063762e-06 2.100576e-05 -5.321128e-05 3.447258e-06 2.703814e-06 5.339134e-05 > Transition dipole moment: 16 -> 35 -6.005885e-05 -2.075215e-05 -2.735896e-06 6.360190e-05 -1.526544e-04 -5.274671e-05 -6.953956e-06 1.616599e-04 > Transition dipole moment: 16 -> 36 -1.213195e-04 7.425534e-06 -1.970356e-07 1.215467e-04 -3.083635e-04 1.887383e-05 -5.008146e-07 3.089410e-04 > Transition dipole moment: 16 -> 37 -5.483637e-06 3.404914e-05 3.502485e-06 3.466528e-05 -1.393802e-05 8.654429e-05 8.902430e-06 8.811037e-05 > Transition dipole moment: 16 -> 38 3.963739e-06 -1.267275e-06 2.437684e-07 4.168529e-06 1.007482e-05 -3.221092e-06 6.195976e-07 1.059535e-05 > Transition dipole moment: 16 -> 39 1.724593e-04 1.864511e-05 2.426420e-06 1.734812e-04 4.383478e-04 4.739115e-05 6.167346e-06 4.409453e-04 > Transition dipole moment: 16 -> 40 1.913311e-03 -6.166979e-05 -1.072845e-06 1.914304e-03 4.863151e-03 -1.567490e-04 -2.726900e-06 4.865677e-03 > Transition dipole moment: 16 -> 41 2.598043e-04 8.982384e-06 1.773083e-06 2.599656e-04 6.603568e-04 2.283095e-05 4.506728e-06 6.607667e-04 > Transition dipole moment: 16 -> 42 5.583712e-05 4.762645e-05 5.273116e-06 7.357899e-05 1.419238e-04 1.210544e-04 1.340293e-05 1.870192e-04 > Transition dipole moment: 16 -> 43 -3.677648e-05 -1.386911e-06 -2.359692e-07 3.680338e-05 -9.347652e-05 -3.525176e-06 -5.997739e-07 9.354489e-05 > Transition dipole moment: 16 -> 44 7.869398e-03 -2.467046e-04 -5.569879e-06 7.873266e-03 2.000202e-02 -6.270606e-04 -1.415722e-05 2.001185e-02 > Transition dipole moment: 16 -> 45 -2.442822e-04 8.035836e-06 2.137793e-07 2.444144e-04 -6.209034e-04 2.042506e-05 5.433730e-07 6.212395e-04 > Transition dipole moment: 16 -> 46 6.002812e-05 2.109430e-05 2.415901e-06 6.367246e-05 1.525763e-04 5.361637e-05 6.140610e-06 1.618393e-04 > Transition dipole moment: 16 -> 47 9.238704e-05 -1.095796e-05 -9.419975e-07 9.303940e-05 2.348245e-04 -2.785236e-05 -2.394319e-06 2.364826e-04 > Transition dipole moment: 16 -> 48 7.761881e-04 -2.273631e-05 -1.711827e-07 7.765210e-04 1.972874e-03 -5.778994e-05 -4.351031e-07 1.973720e-03 > Transition dipole moment: 16 -> 49 -5.435853e-05 3.400221e-06 1.846346e-07 5.446508e-05 -1.381656e-04 8.642502e-06 4.692944e-07 1.384365e-04 > Transition dipole moment: 17 -> 18 8.231278e-02 1.733024e-02 5.810052e-03 8.431778e-02 2.092183e-01 4.404907e-02 1.476768e-02 2.143145e-01 > Transition dipole moment: 17 -> 19 3.280359e-05 3.084313e-04 2.257828e-05 3.109916e-04 8.337842e-05 7.839545e-04 5.738828e-05 7.904619e-04 > Transition dipole moment: 17 -> 20 -2.008592e-04 -5.508325e-04 -9.518205e-05 5.939870e-04 -5.105333e-04 -1.400077e-03 -2.419287e-04 1.509765e-03 > Transition dipole moment: 17 -> 21 9.920855e-04 2.504935e-04 3.040544e-05 1.023672e-03 2.521630e-03 6.366911e-04 7.728295e-05 2.601916e-03 > Transition dipole moment: 17 -> 22 2.462561e-04 -3.084935e-04 -1.587948e-06 3.947314e-04 6.259208e-04 -7.841125e-04 -4.036163e-06 1.003307e-03 > Transition dipole moment: 17 -> 23 -2.116266e-05 2.825016e-04 1.299736e-05 2.835912e-04 -5.379013e-05 7.180476e-04 3.303601e-05 7.208170e-04 > Transition dipole moment: 17 -> 24 1.169777e-04 -1.196818e-04 -2.246097e-06 1.673695e-04 2.973278e-04 -3.042008e-04 -5.709009e-06 4.254110e-04 > Transition dipole moment: 17 -> 25 2.371929e-04 -1.549800e-04 -8.124807e-06 2.834525e-04 6.028845e-04 -3.939199e-04 -2.065120e-05 7.204645e-04 > Transition dipole moment: 17 -> 26 3.768860e-03 2.057033e-04 1.288132e-04 3.776667e-03 9.579488e-03 5.228458e-04 3.274106e-04 9.599331e-03 > Transition dipole moment: 17 -> 27 7.580365e-03 8.080075e-04 3.537800e-04 7.631512e-03 1.926737e-02 2.053751e-03 8.992192e-04 1.939737e-02 > Transition dipole moment: 17 -> 28 -1.525149e-03 -2.605966e-04 -1.072375e-04 1.550964e-03 -3.876542e-03 -6.623707e-04 -2.725707e-04 3.942158e-03 > Transition dipole moment: 17 -> 29 3.121998e-03 5.316038e-04 2.284522e-04 3.175164e-03 7.935329e-03 1.351202e-03 5.806678e-04 8.070463e-03 > Transition dipole moment: 17 -> 30 4.868085e-02 7.016258e-03 3.022431e-03 4.927665e-02 1.237344e-01 1.783355e-02 7.682256e-03 1.252488e-01 > Transition dipole moment: 17 -> 31 -3.065010e-04 -1.064351e-04 -2.447998e-05 3.253775e-04 -7.790479e-04 -2.705311e-04 -6.222193e-05 8.270274e-04 > Transition dipole moment: 17 -> 32 -5.601808e-03 -6.818098e-04 -3.252206e-04 5.652511e-03 -1.423838e-02 -1.732988e-03 -8.266284e-04 1.436725e-02 > Transition dipole moment: 17 -> 33 -5.786826e-05 -4.707825e-05 -1.149258e-05 7.547964e-05 -1.470865e-04 -1.196610e-04 -2.921124e-05 1.918501e-04 > Transition dipole moment: 17 -> 34 -5.415577e-03 1.121373e-05 -1.395722e-04 5.417387e-03 -1.376503e-02 2.850246e-05 -3.547572e-04 1.376963e-02 > Transition dipole moment: 17 -> 35 -1.970816e-02 6.779043e-04 -1.079683e-03 1.974935e-02 -5.009315e-02 1.723061e-03 -2.744281e-03 5.019785e-02 > Transition dipole moment: 17 -> 36 -3.522352e-03 -1.002191e-03 -2.580307e-04 3.671230e-03 -8.952927e-03 -2.547315e-03 -6.558488e-04 9.331337e-03 > Transition dipole moment: 17 -> 37 9.729304e-03 8.392496e-03 1.039078e-03 1.289081e-02 2.472943e-02 2.133160e-02 2.641072e-03 3.276518e-02 > Transition dipole moment: 17 -> 38 -7.645898e-03 -5.650346e-03 -7.592020e-04 9.537429e-03 -1.943394e-02 -1.436175e-02 -1.929699e-03 2.424173e-02 > Transition dipole moment: 17 -> 39 2.020253e-02 2.341300e-03 1.260360e-03 2.037676e-02 5.134972e-02 5.950992e-03 3.203516e-03 5.179257e-02 > Transition dipole moment: 17 -> 40 -3.416111e-03 -5.047945e-04 -2.080246e-04 3.459466e-03 -8.682890e-03 -1.283060e-03 -5.287459e-04 8.793088e-03 > Transition dipole moment: 17 -> 41 1.402121e-02 1.738050e-03 8.493064e-04 1.415403e-02 3.563838e-02 4.417682e-03 2.158722e-03 3.597597e-02 > Transition dipole moment: 17 -> 42 4.108068e-02 5.484223e-03 2.560131e-03 4.152413e-02 1.044167e-01 1.393951e-02 6.507206e-03 1.055438e-01 > Transition dipole moment: 17 -> 43 -1.591481e-03 -3.037998e-04 -1.334421e-04 1.625704e-03 -4.045142e-03 -7.721823e-04 -3.391760e-04 4.132128e-03 > Transition dipole moment: 17 -> 44 9.658338e-05 7.778854e-06 4.815594e-06 9.701572e-05 2.454905e-04 1.977188e-05 1.224002e-05 2.465894e-04 > Transition dipole moment: 17 -> 45 4.665853e-04 4.075997e-05 1.877127e-05 4.687383e-04 1.185942e-03 1.036015e-04 4.771183e-05 1.191414e-03 > Transition dipole moment: 17 -> 46 1.892339e-02 2.551765e-03 1.192676e-03 1.913188e-02 4.809848e-02 6.485942e-03 3.031480e-03 4.862840e-02 > Transition dipole moment: 17 -> 47 -6.790946e-03 -8.694993e-04 -4.156026e-04 6.858987e-03 -1.726087e-02 -2.210047e-03 -1.056357e-03 1.743381e-02 > Transition dipole moment: 17 -> 48 6.537473e-04 3.539840e-05 3.996478e-05 6.559236e-04 1.661660e-03 8.997378e-05 1.015804e-04 1.667192e-03 > Transition dipole moment: 17 -> 49 1.401650e-03 3.261926e-04 1.017521e-04 1.442698e-03 3.562640e-03 8.290991e-04 2.586282e-04 3.666974e-03 > Transition dipole moment: 18 -> 19 5.280314e-05 3.350123e-04 2.515540e-05 3.400797e-04 1.342122e-04 8.515164e-04 6.393867e-05 8.643965e-04 > Transition dipole moment: 18 -> 20 -1.894714e-04 -5.412595e-04 -8.190877e-05 5.792843e-04 -4.815883e-04 -1.375745e-03 -2.081914e-04 1.472394e-03 > Transition dipole moment: 18 -> 21 1.122886e-03 2.225005e-04 1.813717e-05 1.144862e-03 2.854093e-03 5.655401e-04 4.610010e-05 2.909949e-03 > Transition dipole moment: 18 -> 22 1.953815e-04 -3.436475e-04 -4.386578e-06 3.953313e-04 4.966105e-04 -8.734651e-04 -1.114957e-05 1.004832e-03 > Transition dipole moment: 18 -> 23 -8.189127e-06 3.074550e-04 1.407318e-05 3.078859e-04 -2.081469e-05 7.814729e-04 3.577046e-05 7.825680e-04 > Transition dipole moment: 18 -> 24 1.065268e-04 -1.348596e-04 -3.970548e-06 1.719036e-04 2.707642e-04 -3.427789e-04 -1.009213e-05 4.369354e-04 > Transition dipole moment: 18 -> 25 1.769763e-04 -1.843483e-04 -1.512513e-05 2.559954e-04 4.498290e-04 -4.685666e-04 -3.844426e-05 6.506756e-04 > Transition dipole moment: 18 -> 26 4.818345e-03 2.499369e-05 8.626299e-05 4.819182e-03 1.224701e-02 6.352763e-05 2.192587e-04 1.224914e-02 > Transition dipole moment: 18 -> 27 5.675701e-03 1.548497e-04 8.255944e-05 5.678413e-03 1.442620e-02 3.935886e-04 2.098452e-04 1.443309e-02 > Transition dipole moment: 18 -> 28 -2.204259e-03 -1.755401e-04 -8.848563e-05 2.213008e-03 -5.602669e-03 -4.461785e-04 -2.249081e-04 5.624905e-03 > Transition dipole moment: 18 -> 29 4.756780e-03 3.504633e-04 1.904741e-04 4.773475e-03 1.209053e-02 8.907889e-04 4.841370e-04 1.213297e-02 > Transition dipole moment: 18 -> 30 6.720438e-02 4.322340e-03 2.392891e-03 6.738574e-02 1.708165e-01 1.098629e-02 6.082125e-03 1.712775e-01 > Transition dipole moment: 18 -> 31 -4.158533e-04 -9.787598e-05 -2.199600e-05 4.277821e-04 -1.056994e-03 -2.487760e-04 -5.590827e-05 1.087314e-03 > Transition dipole moment: 18 -> 32 -7.215425e-03 -4.427570e-04 -2.799516e-04 7.234415e-03 -1.833978e-02 -1.125376e-03 -7.115662e-04 1.838805e-02 > Transition dipole moment: 18 -> 33 -6.270445e-05 -5.032090e-05 -1.235792e-05 8.134346e-05 -1.593788e-04 -1.279030e-04 -3.141070e-05 2.067545e-04 > Transition dipole moment: 18 -> 34 -4.898686e-03 -6.793488e-05 -2.049271e-04 4.903441e-03 -1.245122e-02 -1.726733e-04 -5.208729e-04 1.246331e-02 > Transition dipole moment: 18 -> 35 -1.803050e-02 5.970418e-04 -1.330857e-03 1.808941e-02 -4.582898e-02 1.517529e-03 -3.382701e-03 4.597870e-02 > Transition dipole moment: 18 -> 36 -3.304956e-03 -1.095591e-03 -3.035840e-04 3.495028e-03 -8.400362e-03 -2.784716e-03 -7.716338e-04 8.883476e-03 > Transition dipole moment: 18 -> 37 9.243918e-03 9.105231e-03 1.181330e-03 1.302885e-02 2.349570e-02 2.314319e-02 3.002643e-03 3.311603e-02 > Transition dipole moment: 18 -> 38 -7.285846e-03 -6.135685e-03 -8.672021e-04 9.564634e-03 -1.851878e-02 -1.559536e-02 -2.204208e-03 2.431088e-02 > Transition dipole moment: 18 -> 39 2.043754e-02 2.555183e-03 1.501485e-03 2.065131e-02 5.194707e-02 6.494628e-03 3.816395e-03 5.249041e-02 > Transition dipole moment: 18 -> 40 -3.428936e-03 -5.203955e-04 -2.344167e-04 3.476113e-03 -8.715487e-03 -1.322714e-03 -5.958278e-04 8.835401e-03 > Transition dipole moment: 18 -> 41 1.427132e-02 1.753482e-03 9.514974e-04 1.441009e-02 3.627409e-02 4.456908e-03 2.418466e-03 3.662680e-02 > Transition dipole moment: 18 -> 42 4.214000e-02 5.468041e-03 2.831845e-03 4.258754e-02 1.071092e-01 1.389838e-02 7.197834e-03 1.082467e-01 > Transition dipole moment: 18 -> 43 -3.381686e-03 -3.171246e-04 -1.753555e-04 3.401047e-03 -8.595391e-03 -8.060504e-04 -4.457094e-04 8.644601e-03 > Transition dipole moment: 18 -> 44 1.081748e-04 6.364982e-06 4.974110e-06 1.084760e-04 2.749529e-04 1.617817e-05 1.264293e-05 2.757185e-04 > Transition dipole moment: 18 -> 45 3.965587e-04 3.618705e-05 1.872271e-05 3.986462e-04 1.007952e-03 9.197833e-05 4.758839e-05 1.013258e-03 > Transition dipole moment: 18 -> 46 1.738142e-02 2.948399e-03 1.467049e-03 1.769065e-02 4.417918e-02 7.494085e-03 3.728868e-03 4.496517e-02 > Transition dipole moment: 18 -> 47 -6.802936e-03 -8.427058e-04 -4.481086e-04 6.869563e-03 -1.729134e-02 -2.141945e-03 -1.138979e-03 1.746069e-02 > Transition dipole moment: 18 -> 48 6.720908e-04 2.779885e-05 4.306461e-05 6.740426e-04 1.708285e-03 7.065764e-05 1.094593e-04 1.713246e-03 > Transition dipole moment: 18 -> 49 1.423215e-03 3.298875e-04 1.091216e-04 1.465017e-03 3.617452e-03 8.384905e-04 2.773596e-04 3.723702e-03 > Transition dipole moment: 19 -> 20 -7.592110e-06 -1.314861e-06 1.323622e-06 7.817990e-06 -1.929722e-05 -3.342045e-06 3.364313e-06 1.987135e-05 > Transition dipole moment: 19 -> 21 7.840753e-05 -2.726070e-05 -9.338960e-06 8.353504e-05 1.992921e-04 -6.928981e-05 -2.373727e-05 2.123249e-04 > Transition dipole moment: 19 -> 22 1.398313e-06 1.340205e-06 3.472016e-08 1.937172e-06 3.554158e-06 3.406462e-06 8.824986e-08 4.923800e-06 > Transition dipole moment: 19 -> 23 6.425914e-06 -3.036680e-07 -2.179994e-07 6.436778e-06 1.633305e-05 -7.718472e-07 -5.540994e-07 1.636066e-05 > Transition dipole moment: 19 -> 24 2.564590e-07 2.725855e-07 4.829980e-08 3.773685e-07 6.518539e-07 6.928435e-07 1.227659e-07 9.591752e-07 > Transition dipole moment: 19 -> 25 -4.565106e-06 2.983643e-06 7.596532e-07 5.506305e-06 -1.160334e-05 7.583665e-06 1.930846e-06 1.399563e-05 > Transition dipole moment: 19 -> 26 -4.365831e-05 3.084109e-05 7.591587e-06 5.398938e-05 -1.109684e-04 7.839026e-05 1.929589e-05 1.372273e-04 > Transition dipole moment: 19 -> 27 -1.643736e-05 2.316860e-05 2.096600e-06 2.848450e-05 -4.177962e-05 5.888871e-05 5.329026e-06 7.240038e-05 > Transition dipole moment: 19 -> 28 3.069902e-06 -6.881204e-06 -5.643714e-07 7.556043e-06 7.802914e-06 -1.749028e-05 -1.434489e-06 1.920555e-05 > Transition dipole moment: 19 -> 29 -1.948571e-06 1.584914e-05 1.705800e-06 1.605933e-05 -4.952775e-06 4.028450e-05 4.335712e-06 4.081874e-05 > Transition dipole moment: 19 -> 30 -3.974655e-05 2.070438e-04 2.136310e-05 2.119040e-04 -1.010257e-04 5.262530e-04 5.429959e-05 5.386064e-04 > Transition dipole moment: 19 -> 31 -1.814698e-04 1.298418e-05 2.092190e-06 1.819458e-04 -4.612504e-04 3.300250e-05 5.317817e-06 4.624601e-04 > Transition dipole moment: 19 -> 32 3.977459e-06 -2.158177e-05 -3.392812e-06 2.220595e-05 1.010969e-05 -5.485540e-05 -8.623670e-06 5.644190e-05 > Transition dipole moment: 19 -> 33 -3.367339e-04 8.908347e-05 2.562234e-05 3.492594e-04 -8.558924e-04 2.264276e-04 6.512550e-05 8.877289e-04 > Transition dipole moment: 19 -> 34 5.455381e-06 -1.747252e-05 -4.061907e-06 1.874964e-05 1.386620e-05 -4.441072e-05 -1.032434e-05 4.765685e-05 > Transition dipole moment: 19 -> 35 5.902110e-06 -8.464996e-05 -6.450219e-06 8.510027e-05 1.500167e-05 -2.151588e-04 -1.639482e-05 2.163033e-04 > Transition dipole moment: 19 -> 36 -8.523110e-06 -1.113864e-05 -1.412825e-06 1.409641e-05 -2.166359e-05 -2.831161e-05 -3.591043e-06 3.582951e-05 > Transition dipole moment: 19 -> 37 4.487104e-05 6.418363e-05 7.089270e-06 7.863337e-05 1.140508e-04 1.631386e-04 1.801913e-05 1.998661e-04 > Transition dipole moment: 19 -> 38 2.776886e-05 8.649371e-06 1.867106e-06 2.914459e-05 7.058141e-05 2.198451e-05 4.745710e-06 7.407817e-05 > Transition dipole moment: 19 -> 39 -5.164927e-06 8.738234e-05 8.630149e-06 8.795925e-05 -1.312794e-05 2.221038e-04 2.193565e-05 2.235702e-04 > Transition dipole moment: 19 -> 40 -2.647970e-06 -7.181878e-06 1.175356e-06 7.744197e-06 -6.730471e-06 -1.825452e-05 2.987459e-06 1.968379e-05 > Transition dipole moment: 19 -> 41 4.207046e-07 5.839164e-05 5.623305e-06 5.866330e-05 1.069325e-06 1.484168e-04 1.429302e-05 1.491073e-04 > Transition dipole moment: 19 -> 42 8.999161e-07 1.636033e-04 1.390345e-05 1.641955e-04 2.287359e-06 4.158382e-04 3.533904e-05 4.173433e-04 > Transition dipole moment: 19 -> 43 -3.252362e-06 -8.619774e-06 -7.913296e-07 9.246867e-06 -8.266681e-06 -2.190928e-05 -2.011360e-06 2.350320e-05 > Transition dipole moment: 19 -> 44 3.244551e-07 5.163255e-07 1.089201e-07 6.194568e-07 8.246829e-07 1.312369e-06 2.768473e-07 1.574502e-06 > Transition dipole moment: 19 -> 45 -1.054013e-07 1.154983e-06 8.918859e-08 1.163206e-06 -2.679035e-07 2.935673e-06 2.266948e-07 2.956576e-06 > Transition dipole moment: 19 -> 46 3.816944e-06 7.616422e-05 6.429551e-06 7.653037e-05 9.701705e-06 1.935902e-04 1.634229e-05 1.945208e-04 > Transition dipole moment: 19 -> 47 -1.850112e-06 -2.559155e-05 -1.841672e-06 2.572434e-05 -4.702517e-06 -6.504723e-05 -4.681065e-06 6.538477e-05 > Transition dipole moment: 19 -> 48 -1.179838e-06 5.153284e-06 1.165810e-06 5.413637e-06 -2.998849e-06 1.309834e-05 2.963194e-06 1.376010e-05 > Transition dipole moment: 19 -> 49 4.406732e-07 4.326764e-06 9.908553e-08 4.350276e-06 1.120080e-06 1.099754e-05 2.518503e-07 1.105730e-05 > Transition dipole moment: 20 -> 21 1.673987e-05 -6.751326e-05 -2.298525e-06 6.959559e-05 4.254851e-05 -1.716016e-04 -5.842268e-06 1.768944e-04 > Transition dipole moment: 20 -> 22 -4.640544e-06 1.494599e-06 4.555760e-07 4.896532e-06 -1.179509e-05 3.798893e-06 1.157959e-06 1.244574e-05 > Transition dipole moment: 20 -> 23 6.450225e-07 -1.246460e-06 -7.668978e-08 1.405560e-06 1.639484e-06 -3.168187e-06 -1.949260e-07 3.572578e-06 > Transition dipole moment: 20 -> 24 6.896864e-07 4.624318e-07 -1.727440e-09 8.303694e-07 1.753008e-06 1.175385e-06 -4.390715e-09 2.110589e-06 > Transition dipole moment: 20 -> 25 -5.356289e-07 1.697213e-06 2.698770e-07 1.800073e-06 -1.361433e-06 4.313885e-06 6.859591e-07 4.575330e-06 > Transition dipole moment: 20 -> 26 -4.355664e-06 -1.337957e-05 -2.830920e-06 1.435266e-05 -1.107100e-05 -3.400749e-05 -7.195483e-06 3.648084e-05 > Transition dipole moment: 20 -> 27 -1.943036e-04 -1.811971e-05 -1.716738e-06 1.951542e-04 -4.938705e-04 -4.605571e-05 -4.363513e-06 4.960325e-04 > Transition dipole moment: 20 -> 28 1.908309e-05 5.215775e-06 3.192190e-07 1.978562e-05 4.850439e-05 1.325718e-05 8.113739e-07 5.029003e-05 > Transition dipole moment: 20 -> 29 -3.866759e-05 -1.345931e-05 -6.358939e-07 4.094802e-05 -9.828324e-05 -3.421016e-05 -1.616282e-06 1.040795e-04 > Transition dipole moment: 20 -> 30 -5.043703e-04 -1.503446e-04 -2.749476e-06 5.263083e-04 -1.281982e-03 -3.821379e-04 -6.988474e-06 1.337743e-03 > Transition dipole moment: 20 -> 31 9.573942e-06 2.980990e-06 -1.104908e-06 1.008799e-05 2.433454e-05 7.576921e-06 -2.808397e-06 2.564111e-05 > Transition dipole moment: 20 -> 32 -1.288669e-04 2.978750e-05 6.219083e-06 1.324109e-04 -3.275469e-04 7.571229e-05 1.580734e-05 3.365549e-04 > Transition dipole moment: 20 -> 33 1.207459e-05 -3.752197e-07 -2.957504e-06 1.243718e-05 3.069055e-05 -9.537137e-07 -7.517226e-06 3.161215e-05 > Transition dipole moment: 20 -> 34 -3.076361e-04 9.684074e-05 3.143846e-05 3.240471e-04 -7.819332e-04 2.461447e-04 7.990860e-05 8.236456e-04 > Transition dipole moment: 20 -> 35 1.011708e-04 7.317609e-05 7.456892e-06 1.250835e-04 2.571505e-04 1.859951e-04 1.895353e-05 3.179305e-04 > Transition dipole moment: 20 -> 36 3.159656e-05 2.106420e-06 1.137782e-06 3.168713e-05 8.031046e-05 5.353988e-06 2.891953e-06 8.054067e-05 > Transition dipole moment: 20 -> 37 -5.301213e-05 -7.309808e-05 -7.045016e-06 9.057178e-05 -1.347434e-04 -1.857968e-04 -1.790665e-05 2.302105e-04 > Transition dipole moment: 20 -> 38 5.878686e-05 7.129725e-05 7.409651e-06 9.270435e-05 1.494213e-04 1.812196e-04 1.883346e-05 2.356310e-04 > Transition dipole moment: 20 -> 39 -8.584144e-05 -7.483556e-05 -4.987236e-06 1.139912e-04 -2.181872e-04 -1.902131e-04 -1.267629e-05 2.897367e-04 > Transition dipole moment: 20 -> 40 7.545368e-06 1.147903e-05 3.644207e-06 1.421200e-05 1.917842e-05 2.917680e-05 9.262652e-06 3.612331e-05 > Transition dipole moment: 20 -> 41 -2.752388e-05 -8.491720e-05 -1.443871e-05 9.042661e-05 -6.995875e-05 -2.158380e-04 -3.669954e-05 2.298416e-04 > Transition dipole moment: 20 -> 42 -1.160380e-04 -2.195661e-04 -3.260106e-05 2.504734e-04 -2.949393e-04 -5.580816e-04 -8.286365e-05 6.366401e-04 > Transition dipole moment: 20 -> 43 -3.285509e-05 1.205208e-05 1.552317e-06 3.503027e-05 -8.350933e-05 3.063334e-05 3.945597e-06 8.903807e-05 > Transition dipole moment: 20 -> 44 7.464592e-08 -3.627650e-07 -1.666127e-08 3.707399e-07 1.897310e-07 -9.220570e-07 -4.234872e-08 9.423271e-07 > Transition dipole moment: 20 -> 45 -2.411874e-07 -1.151893e-06 -9.953228e-08 1.181073e-06 -6.130373e-07 -2.927819e-06 -2.529859e-07 3.001990e-06 > Transition dipole moment: 20 -> 46 -1.715263e-05 -1.064143e-04 -1.645302e-05 1.090363e-04 -4.359766e-05 -2.704783e-04 -4.181941e-05 2.771428e-04 > Transition dipole moment: 20 -> 47 1.409634e-05 4.334594e-05 7.941550e-06 4.626711e-05 3.582932e-05 1.101744e-04 2.018541e-05 1.175993e-04 > Transition dipole moment: 20 -> 48 -1.937882e-06 -5.318979e-06 -4.059570e-07 5.675537e-06 -4.925604e-06 -1.351950e-05 -1.031840e-06 1.442578e-05 > Transition dipole moment: 20 -> 49 -7.173259e-06 -5.598180e-06 -3.063890e-07 9.104347e-06 -1.823261e-05 -1.422916e-05 -7.787632e-07 2.314095e-05 > Transition dipole moment: 21 -> 22 3.955583e-05 3.804915e-04 -5.289520e-06 3.825786e-04 1.005409e-04 9.671131e-04 -1.344462e-05 9.724181e-04 > Transition dipole moment: 21 -> 23 8.970996e-04 -2.855590e-03 -1.309119e-04 2.996050e-03 2.280200e-03 -7.258186e-03 -3.327450e-04 7.615202e-03 > Transition dipole moment: 21 -> 24 1.253597e-03 -3.722308e-03 -1.849293e-04 3.932084e-03 3.186328e-03 -9.461166e-03 -4.700436e-04 9.994363e-03 > Transition dipole moment: 21 -> 25 -6.940035e-04 4.171284e-03 1.505435e-04 4.231302e-03 -1.763981e-03 1.060235e-02 3.826435e-04 1.075490e-02 > Transition dipole moment: 21 -> 26 2.943822e-03 1.264045e-02 3.446090e-04 1.298329e-02 7.482451e-03 3.212884e-02 8.759089e-04 3.300025e-02 > Transition dipole moment: 21 -> 27 2.009505e-04 1.428608e-03 -4.954018e-05 1.443522e-03 5.107653e-04 3.631161e-03 -1.259186e-04 3.669069e-03 > Transition dipole moment: 21 -> 28 7.086150e-04 -4.795336e-03 -1.563863e-04 4.849932e-03 1.801120e-03 -1.218853e-02 -3.974945e-04 1.232730e-02 > Transition dipole moment: 21 -> 29 1.860025e-03 -4.375397e-03 -3.481878e-04 4.767077e-03 4.727712e-03 -1.112115e-02 -8.850054e-04 1.211670e-02 > Transition dipole moment: 21 -> 30 7.489639e-03 1.239830e-02 -1.385094e-03 1.455098e-02 1.903677e-02 3.151333e-02 -3.520557e-03 3.698490e-02 > Transition dipole moment: 21 -> 31 -6.212155e-04 2.439502e-03 1.285309e-04 2.520634e-03 -1.578973e-03 6.200596e-03 3.266929e-04 6.406814e-03 > Transition dipole moment: 21 -> 32 -9.732366e-04 -3.323976e-04 1.745984e-04 1.043150e-03 -2.473721e-03 -8.448707e-04 4.437850e-04 2.651424e-03 > Transition dipole moment: 21 -> 33 5.793959e-06 -1.006898e-03 -1.812286e-05 1.007077e-03 1.472678e-05 -2.559279e-03 -4.606371e-05 2.559736e-03 > Transition dipole moment: 21 -> 34 -6.311289e-04 -6.346377e-04 1.037652e-04 9.010305e-04 -1.604170e-03 -1.613089e-03 2.637449e-04 2.290192e-03 > Transition dipole moment: 21 -> 35 -1.854286e-03 -1.203801e-03 3.113322e-04 2.232587e-03 -4.713127e-03 -3.059758e-03 7.913278e-04 5.674670e-03 > Transition dipole moment: 21 -> 36 -1.548025e-03 3.587102e-03 2.343624e-04 3.913900e-03 -3.934688e-03 9.117507e-03 5.956899e-04 9.948143e-03 > Transition dipole moment: 21 -> 37 4.855053e-04 2.300412e-03 -7.148599e-05 2.352174e-03 1.234032e-03 5.847066e-03 -1.816993e-04 5.978631e-03 > Transition dipole moment: 21 -> 38 -5.259032e-04 -1.222397e-03 9.460792e-05 1.334084e-03 -1.336713e-03 -3.107025e-03 2.404694e-04 3.390904e-03 > Transition dipole moment: 21 -> 39 3.562360e-03 3.826941e-03 -6.328126e-04 5.266530e-03 9.054619e-03 9.727115e-03 -1.608449e-03 1.338619e-02 > Transition dipole moment: 21 -> 40 1.667782e-02 -5.475586e-02 -2.495780e-03 5.729383e-02 4.239081e-02 -1.391756e-01 -6.343642e-03 1.456264e-01 > Transition dipole moment: 21 -> 41 1.541287e-03 -2.878125e-03 -3.687399e-04 3.285595e-03 3.917561e-03 -7.315465e-03 -9.372436e-04 8.351152e-03 > Transition dipole moment: 21 -> 42 3.857306e-03 1.450833e-03 -5.924369e-04 4.163497e-03 9.804297e-03 3.687650e-03 -1.505825e-03 1.058256e-02 > Transition dipole moment: 21 -> 43 -2.239850e-04 -2.301438e-04 3.882689e-05 3.234856e-04 -5.693131e-04 -5.849672e-04 9.868814e-05 8.222186e-04 > Transition dipole moment: 21 -> 44 1.703489e-05 -4.447741e-04 -2.243592e-05 4.456653e-04 4.329838e-05 -1.130503e-03 -5.702643e-05 1.132768e-03 > Transition dipole moment: 21 -> 45 5.217769e-06 3.893317e-04 1.164186e-05 3.895406e-04 1.326225e-05 9.895826e-04 2.959066e-05 9.901137e-04 > Transition dipole moment: 21 -> 46 1.378322e-03 1.721138e-03 -2.298493e-04 2.216962e-03 3.503347e-03 4.374698e-03 -5.842188e-04 5.634956e-03 > Transition dipole moment: 21 -> 47 3.520950e-04 -1.289478e-03 -5.653138e-05 1.337879e-03 8.949364e-04 -3.277526e-03 -1.436885e-04 3.400549e-03 > Transition dipole moment: 21 -> 48 4.389201e-03 -1.415028e-02 -6.622761e-04 1.483018e-02 1.115624e-02 -3.596644e-02 -1.683338e-03 3.769456e-02 > Transition dipole moment: 21 -> 49 1.973625e-04 2.130114e-04 2.739720e-06 2.904020e-04 5.016454e-04 5.414211e-04 6.963676e-06 7.381283e-04 > Transition dipole moment: 22 -> 23 -1.301010e-06 7.863572e-06 5.870428e-07 7.992059e-06 -3.306838e-06 1.998721e-05 1.492114e-06 2.031379e-05 > Transition dipole moment: 22 -> 24 1.433385e-05 8.740409e-06 -5.423675e-07 1.679726e-05 3.643301e-05 2.221591e-05 -1.378561e-06 4.269439e-05 > Transition dipole moment: 22 -> 25 9.579330e-05 5.805221e-05 7.470980e-07 1.120133e-04 2.434823e-04 1.475540e-04 1.898934e-06 2.847094e-04 > Transition dipole moment: 22 -> 26 1.130012e-03 1.195710e-03 7.631534e-05 1.646959e-03 2.872205e-03 3.039193e-03 1.939743e-04 4.186154e-03 > Transition dipole moment: 22 -> 27 1.131811e-04 -1.040371e-04 -1.890486e-05 1.548905e-04 2.876778e-04 -2.644359e-04 -4.805137e-05 3.936925e-04 > Transition dipole moment: 22 -> 28 -5.738604e-05 4.103376e-05 9.487717e-06 7.118247e-05 -1.458608e-04 1.042974e-04 2.411538e-05 1.809278e-04 > Transition dipole moment: 22 -> 29 1.339595e-04 -6.634578e-05 -1.966196e-05 1.507763e-04 3.404911e-04 -1.686342e-04 -4.997573e-05 3.832352e-04 > Transition dipole moment: 22 -> 30 1.634451e-03 -1.234650e-03 -2.894790e-04 2.068716e-03 4.154360e-03 -3.138168e-03 -7.357823e-04 5.258154e-03 > Transition dipole moment: 22 -> 31 -7.524236e-06 7.748393e-06 1.917797e-06 1.096949e-05 -1.912470e-05 1.969446e-05 4.874556e-06 2.788166e-05 > Transition dipole moment: 22 -> 32 -1.658566e-04 1.108165e-04 2.697408e-05 2.012866e-04 -4.215655e-04 2.816675e-04 6.856128e-05 5.116197e-04 > Transition dipole moment: 22 -> 33 -9.005789e-06 2.312954e-06 6.555856e-07 9.321147e-06 -2.289044e-05 5.878943e-06 1.666333e-06 2.369200e-05 > Transition dipole moment: 22 -> 34 -1.098733e-04 8.513543e-05 1.852313e-05 1.402259e-04 -2.792702e-04 2.163927e-04 4.708112e-05 3.564187e-04 > Transition dipole moment: 22 -> 35 -3.576187e-04 2.879311e-04 5.487618e-05 4.623925e-04 -9.089763e-04 7.318480e-04 1.394814e-04 1.175285e-03 > Transition dipole moment: 22 -> 36 -5.146100e-05 2.747177e-05 9.118446e-06 5.904303e-05 -1.308008e-04 6.982629e-05 2.317678e-05 1.500724e-04 > Transition dipole moment: 22 -> 37 1.588596e-04 -9.520890e-05 -2.528268e-05 1.869233e-04 4.037809e-04 -2.419969e-04 -6.426218e-05 4.751118e-04 > Transition dipole moment: 22 -> 38 -1.326987e-04 7.636824e-05 2.041089e-05 1.544592e-04 -3.372864e-04 1.941087e-04 5.187931e-05 3.925962e-04 > Transition dipole moment: 22 -> 39 6.767509e-04 -4.904626e-04 -1.176333e-04 8.440278e-04 1.720130e-03 -1.246632e-03 -2.989942e-04 2.145305e-03 > Transition dipole moment: 22 -> 40 -5.055573e-05 1.142210e-04 9.874906e-06 1.252990e-04 -1.284999e-04 2.903210e-04 2.509951e-05 3.184784e-04 > Transition dipole moment: 22 -> 41 7.478412e-05 -3.787949e-04 -5.176820e-05 3.895615e-04 1.900823e-04 -9.628008e-04 -1.315817e-04 9.901669e-04 > Transition dipole moment: 22 -> 42 6.520985e-04 -4.538800e-04 -9.347107e-05 7.999852e-04 1.657469e-03 -1.153648e-03 -2.375798e-04 2.033360e-03 > Transition dipole moment: 22 -> 43 -3.805043e-05 3.355619e-05 7.244256e-06 5.124775e-05 -9.671457e-05 8.529133e-05 1.841307e-05 1.302588e-04 > Transition dipole moment: 22 -> 44 2.410300e-06 -8.695698e-07 -2.508457e-07 2.574611e-06 6.126374e-06 -2.210227e-06 -6.375864e-07 6.544010e-06 > Transition dipole moment: 22 -> 45 4.638259e-06 -6.465283e-06 -1.074617e-06 8.029204e-06 1.178928e-05 -1.643311e-05 -2.731406e-06 2.040821e-05 > Transition dipole moment: 22 -> 46 2.845400e-04 -2.394137e-04 -4.601879e-05 3.746995e-04 7.232288e-04 -6.085291e-04 -1.169681e-04 9.523912e-04 > Transition dipole moment: 22 -> 47 -1.412372e-05 4.357844e-05 1.949073e-06 4.585149e-05 -3.589892e-05 1.107654e-04 4.954049e-06 1.165429e-04 > Transition dipole moment: 22 -> 48 1.920120e-06 1.023930e-05 -4.111597e-07 1.042589e-05 4.880460e-06 2.602572e-05 -1.045064e-06 2.649998e-05 > Transition dipole moment: 22 -> 49 4.658916e-05 4.448225e-05 3.366084e-06 6.450234e-05 1.184179e-04 1.130626e-04 8.555734e-06 1.639486e-04 > Transition dipole moment: 23 -> 24 6.679595e-06 -2.656397e-05 -9.892430e-07 2.740876e-05 1.697784e-05 -6.751889e-05 -2.514405e-06 6.966613e-05 > Transition dipole moment: 23 -> 25 -7.739991e-07 6.248330e-05 4.931383e-06 6.268238e-05 -1.967310e-06 1.588167e-04 1.253433e-05 1.593227e-04 > Transition dipole moment: 23 -> 26 1.745958e-04 5.331776e-04 5.205336e-05 5.634462e-04 4.437782e-04 1.355203e-03 1.323065e-04 1.432138e-03 > Transition dipole moment: 23 -> 27 -1.420468e-05 2.751284e-05 1.363061e-06 3.099334e-05 -3.610469e-05 6.993067e-05 3.464557e-06 7.877722e-05 > Transition dipole moment: 23 -> 28 1.466212e-05 -4.846567e-05 -2.621500e-06 5.070277e-05 3.726740e-05 -1.231875e-04 -6.663191e-06 1.288736e-04 > Transition dipole moment: 23 -> 29 -4.253193e-06 -1.458872e-05 2.712425e-07 1.519848e-05 -1.081054e-05 -3.708083e-05 6.894297e-07 3.863070e-05 > Transition dipole moment: 23 -> 30 -1.736085e-04 3.048612e-04 2.173138e-05 3.515004e-04 -4.412688e-04 7.748802e-04 5.523567e-05 8.934251e-04 > Transition dipole moment: 23 -> 31 -2.223484e-07 1.973467e-05 1.034674e-06 1.976302e-05 -5.651533e-07 5.016053e-05 2.629880e-06 5.023260e-05 > Transition dipole moment: 23 -> 32 1.367523e-05 -2.885702e-05 -2.244612e-06 3.201215e-05 3.475898e-05 -7.334724e-05 -5.705237e-06 8.136678e-05 > Transition dipole moment: 23 -> 33 -1.169265e-05 -5.868317e-06 6.578744e-07 1.309916e-05 -2.971975e-05 -1.491578e-05 1.672150e-06 3.329474e-05 > Transition dipole moment: 23 -> 34 1.087614e-05 -2.405532e-05 -1.563640e-06 2.644606e-05 2.764440e-05 -6.114255e-05 -3.974376e-06 6.721919e-05 > Transition dipole moment: 23 -> 35 4.268005e-05 -9.804069e-05 -5.805411e-06 1.070853e-04 1.084819e-04 -2.491946e-04 -1.475589e-05 2.721838e-04 > Transition dipole moment: 23 -> 36 -1.036154e-05 2.048334e-05 5.123101e-07 2.296064e-05 -2.633640e-05 5.206347e-05 1.302163e-06 5.836015e-05 > Transition dipole moment: 23 -> 37 6.873368e-06 6.203559e-05 5.328800e-06 6.264227e-05 1.747036e-05 1.576788e-04 1.354446e-05 1.592208e-04 > Transition dipole moment: 23 -> 38 2.216832e-05 -1.889694e-05 -5.816800e-07 2.913532e-05 5.634626e-05 -4.803123e-05 -1.478483e-06 7.405461e-05 > Transition dipole moment: 23 -> 39 -6.326005e-05 1.270094e-04 9.423505e-06 1.422041e-04 -1.607910e-04 3.228257e-04 2.395217e-05 3.614469e-04 > Transition dipole moment: 23 -> 40 1.418528e-04 -4.584193e-04 -2.108285e-05 4.803280e-04 3.605540e-04 -1.165186e-03 -5.358726e-05 1.220872e-03 > Transition dipole moment: 23 -> 41 -4.223500e-05 -3.108470e-05 -4.466906e-06 5.263085e-05 -1.073507e-04 -7.900944e-05 -1.135374e-05 1.337743e-04 > Transition dipole moment: 23 -> 42 -4.380586e-05 1.897146e-04 1.235877e-05 1.950982e-04 -1.113434e-04 4.822065e-04 3.141288e-05 4.958903e-04 > Transition dipole moment: 23 -> 43 3.375984e-06 -1.079990e-05 -7.098512e-07 1.133751e-05 8.580898e-06 -2.745062e-05 -1.804262e-06 2.881707e-05 > Transition dipole moment: 23 -> 44 3.258251e-08 -3.386808e-06 -1.513669e-07 3.390345e-06 8.281648e-08 -8.608409e-06 -3.847365e-07 8.617400e-06 > Transition dipole moment: 23 -> 45 3.628457e-07 3.880807e-06 1.728898e-07 3.901565e-06 9.222618e-07 9.864029e-06 4.394420e-07 9.916791e-06 > Transition dipole moment: 23 -> 46 -2.724099e-05 8.937974e-05 5.309836e-06 9.358955e-05 -6.923971e-05 2.271807e-04 1.349626e-05 2.378810e-04 > Transition dipole moment: 23 -> 47 6.363963e-06 -3.104820e-05 -1.163826e-06 3.171506e-05 1.617558e-05 -7.891666e-05 -2.958151e-06 8.061166e-05 > Transition dipole moment: 23 -> 48 3.427723e-05 -1.137936e-04 -5.236630e-06 1.189594e-04 8.712404e-05 -2.892346e-04 -1.331019e-05 3.023647e-04 > Transition dipole moment: 23 -> 49 7.281544e-06 2.319164e-05 2.125909e-06 2.440067e-05 1.850784e-05 5.894728e-05 5.403523e-06 6.202032e-05 > Transition dipole moment: 24 -> 25 9.091185e-05 1.802292e-04 1.257425e-05 2.022515e-04 2.310749e-04 4.580971e-04 3.196056e-05 5.140720e-04 > Transition dipole moment: 24 -> 26 1.409412e-03 2.388174e-03 2.097984e-04 2.780977e-03 3.582370e-03 6.070133e-03 5.332543e-04 7.068539e-03 > Transition dipole moment: 24 -> 27 3.457038e-05 -7.220659e-05 -1.411394e-05 8.129026e-05 8.786917e-05 -1.835309e-04 -3.587406e-05 2.066193e-04 > Transition dipole moment: 24 -> 28 1.637198e-05 -3.424401e-05 3.115139e-06 3.808409e-05 4.161343e-05 -8.703960e-05 7.917895e-06 9.680012e-05 > Transition dipole moment: 24 -> 29 9.602630e-05 -7.684754e-05 -1.343889e-05 1.237223e-04 2.440746e-04 -1.953270e-04 -3.415825e-05 3.144707e-04 > Transition dipole moment: 24 -> 30 7.587670e-04 -7.210831e-04 -1.887455e-04 1.063632e-03 1.928594e-03 -1.832811e-03 -4.797434e-04 2.703483e-03 > Transition dipole moment: 24 -> 31 -8.531764e-06 3.732627e-05 3.001069e-06 3.840635e-05 -2.168559e-05 9.487394e-05 7.627957e-06 9.761923e-05 > Transition dipole moment: 24 -> 32 -8.654738e-05 6.109174e-05 1.686124e-05 1.072705e-04 -2.199816e-04 1.552797e-04 4.285700e-05 2.726544e-04 > Transition dipole moment: 24 -> 33 -3.043673e-07 -1.345379e-05 -5.275111e-07 1.346757e-05 -7.736247e-07 -3.419614e-05 -1.340800e-06 3.423115e-05 > Transition dipole moment: 24 -> 34 -6.010707e-05 5.003721e-05 1.286407e-05 7.925949e-05 -1.527770e-04 1.271819e-04 3.269720e-05 2.014576e-04 > Transition dipole moment: 24 -> 35 -1.658431e-04 1.515130e-04 3.485476e-05 2.273213e-04 -4.215312e-04 3.851077e-04 8.859198e-05 5.777933e-04 > Transition dipole moment: 24 -> 36 -7.540926e-05 1.044618e-04 9.929440e-06 1.292185e-04 -1.916713e-04 2.655155e-04 2.523813e-05 3.284407e-04 > Transition dipole moment: 24 -> 37 7.469332e-05 -3.013033e-05 -1.481441e-05 8.189259e-05 1.898515e-04 -7.658368e-05 -3.765447e-05 2.081502e-04 > Transition dipole moment: 24 -> 38 -6.811455e-05 2.441327e-05 1.166846e-05 7.329224e-05 -1.731299e-04 6.205236e-05 2.965828e-05 1.862903e-04 > Transition dipole moment: 24 -> 39 3.360375e-04 -2.715305e-04 -7.454315e-05 4.384138e-04 8.541222e-04 -6.901618e-04 -1.894698e-04 1.114337e-03 > Transition dipole moment: 24 -> 40 1.746658e-04 -5.401289e-04 -2.105972e-05 5.680589e-04 4.439562e-04 -1.372871e-03 -5.352847e-05 1.443862e-03 > Transition dipole moment: 24 -> 41 -8.620433e-05 -4.967079e-04 -5.919347e-05 5.075961e-04 -2.191096e-04 -1.262506e-03 -1.504548e-04 1.290181e-03 > Transition dipole moment: 24 -> 42 3.549088e-04 -2.012259e-04 -5.525469e-05 4.117101e-04 9.020883e-04 -5.114654e-04 -1.404434e-04 1.046463e-03 > Transition dipole moment: 24 -> 43 -1.920406e-05 1.823925e-05 4.622307e-06 2.688553e-05 -4.881186e-05 4.635956e-05 1.174874e-05 6.833622e-05 > Transition dipole moment: 24 -> 44 1.241814e-05 -6.153087e-06 -4.294250e-07 1.386561e-05 3.156377e-05 -1.563959e-05 -1.091490e-06 3.524287e-05 > Transition dipole moment: 24 -> 45 1.223579e-06 -1.399013e-06 -6.855541e-07 1.981001e-06 3.110027e-06 -3.555937e-06 -1.742505e-06 5.035204e-06 > Transition dipole moment: 24 -> 46 1.354511e-04 -1.278428e-04 -2.972205e-05 1.886112e-04 3.442825e-04 -3.249441e-04 -7.554593e-05 4.794020e-04 > Transition dipole moment: 24 -> 47 6.466655e-06 1.943467e-05 2.025853e-06 2.058223e-05 1.643660e-05 4.939802e-05 5.149206e-06 5.231482e-05 > Transition dipole moment: 24 -> 48 5.067898e-05 -1.560543e-04 -7.888514e-06 1.642666e-04 1.288131e-04 -3.966505e-04 -2.005061e-05 4.175242e-04 > Transition dipole moment: 24 -> 49 5.730441e-05 9.124429e-05 8.469493e-06 1.080789e-04 1.456533e-04 2.319199e-04 2.152731e-05 2.747092e-04 > Transition dipole moment: 25 -> 26 1.125826e-02 2.001036e-02 1.933340e-03 2.304128e-02 2.861564e-02 5.086127e-02 4.914062e-03 5.856511e-02 > Transition dipole moment: 25 -> 27 3.919362e-05 -6.291141e-04 -8.846245e-05 6.365110e-04 9.962027e-05 -1.599049e-03 -2.248492e-04 1.617850e-03 > Transition dipole moment: 25 -> 28 -1.287346e-04 1.403913e-04 2.638484e-05 1.922979e-04 -3.272109e-04 3.568392e-04 6.706360e-05 4.887727e-04 > Transition dipole moment: 25 -> 29 2.633832e-04 -5.428043e-05 -4.223674e-05 2.722150e-04 6.694533e-04 -1.379671e-04 -1.073551e-04 6.919016e-04 > Transition dipole moment: 25 -> 30 2.447381e-03 -5.546202e-03 -1.000420e-03 6.144173e-03 6.220624e-03 -1.409704e-02 -2.542813e-03 1.561693e-02 > Transition dipole moment: 25 -> 31 1.475030e-04 5.789451e-05 1.123348e-05 1.588556e-04 3.749154e-04 1.471532e-04 2.855267e-05 4.037708e-04 > Transition dipole moment: 25 -> 32 -3.039384e-04 3.585514e-04 7.932612e-05 4.766868e-04 -7.725345e-04 9.113470e-04 2.016269e-04 1.211617e-03 > Transition dipole moment: 25 -> 33 -1.001297e-05 -1.082507e-05 -2.211317e-06 1.491079e-05 -2.545044e-05 -2.751459e-05 -5.620609e-06 3.789946e-05 > Transition dipole moment: 25 -> 34 -1.897182e-04 3.463582e-04 6.530297e-05 4.002768e-04 -4.822157e-04 8.803549e-04 1.659836e-04 1.017402e-03 > Transition dipole moment: 25 -> 35 -5.212152e-04 9.246538e-04 1.753776e-04 1.075829e-03 -1.324797e-03 2.350236e-03 4.457655e-04 2.734484e-03 > Transition dipole moment: 25 -> 36 -7.261456e-05 8.308425e-05 2.777601e-05 1.137865e-04 -1.845678e-04 2.111791e-04 7.059958e-05 2.892166e-04 > Transition dipole moment: 25 -> 37 3.064302e-04 -3.695848e-04 -7.806603e-05 4.864018e-04 7.788680e-04 -9.393911e-04 -1.984241e-04 1.236310e-03 > Transition dipole moment: 25 -> 38 -2.942902e-04 1.967686e-04 5.366743e-05 3.580570e-04 -7.480113e-04 5.001359e-04 1.364090e-04 9.100902e-04 > Transition dipole moment: 25 -> 39 1.165910e-03 -1.901612e-03 -3.751474e-04 2.261904e-03 2.963447e-03 -4.833417e-03 -9.535298e-04 5.749188e-03 > Transition dipole moment: 25 -> 40 -1.553226e-04 9.234482e-04 6.645059e-05 9.387744e-04 -3.947908e-04 2.347172e-03 1.689006e-04 2.386127e-03 > Transition dipole moment: 25 -> 41 -1.332271e-03 -3.729244e-03 -4.263972e-04 3.982966e-03 -3.386295e-03 -9.478794e-03 -1.083794e-03 1.012369e-02 > Transition dipole moment: 25 -> 42 1.327697e-03 -8.923864e-04 -2.404868e-04 1.617704e-03 3.374669e-03 -2.268220e-03 -6.112565e-04 4.111794e-03 > Transition dipole moment: 25 -> 43 -6.169724e-05 1.197803e-04 2.326476e-05 1.367301e-04 -1.568188e-04 3.044512e-04 5.913312e-05 3.475333e-04 > Transition dipole moment: 25 -> 44 1.935800e-06 -1.860436e-06 -8.806377e-07 2.825609e-06 4.920314e-06 -4.728759e-06 -2.238358e-06 7.181984e-06 > Transition dipole moment: 25 -> 45 1.416336e-05 -4.514373e-05 -5.685370e-06 4.765376e-05 3.599967e-05 -1.147439e-04 -1.445077e-05 1.211238e-04 > Transition dipole moment: 25 -> 46 4.083567e-04 -8.257074e-04 -1.524977e-04 9.337042e-04 1.037940e-03 -2.098739e-03 -3.876105e-04 2.373240e-03 > Transition dipole moment: 25 -> 47 8.094544e-05 2.205711e-04 2.152426e-05 2.359387e-04 2.057428e-04 5.606359e-04 5.470922e-05 5.996965e-04 > Transition dipole moment: 25 -> 48 -4.768413e-05 1.322580e-04 2.528311e-06 1.406142e-04 -1.212010e-04 3.361664e-04 6.426328e-06 3.574056e-04 > Transition dipole moment: 25 -> 49 4.410288e-04 8.077579e-04 7.870632e-05 9.236742e-04 1.120984e-03 2.053116e-03 2.000515e-04 2.347746e-03 > Transition dipole moment: 26 -> 27 -1.534136e-03 -8.757311e-03 -1.106671e-03 8.959285e-03 -3.899387e-03 -2.225887e-02 -2.812879e-03 2.277224e-02 > Transition dipole moment: 26 -> 28 -1.063045e-03 8.997707e-04 2.141150e-04 1.409077e-03 -2.701992e-03 2.286990e-03 5.442261e-04 3.581517e-03 > Transition dipole moment: 26 -> 29 2.832138e-03 -2.775129e-04 -3.241587e-04 2.864105e-03 7.198579e-03 -7.053677e-04 -8.239293e-04 7.279831e-03 > Transition dipole moment: 26 -> 30 9.887403e-03 -6.977564e-02 -1.088670e-02 7.130863e-02 2.513128e-02 -1.773520e-01 -2.767125e-02 1.812485e-01 > Transition dipole moment: 26 -> 31 1.833610e-03 1.227057e-03 1.650134e-04 2.212470e-03 4.660572e-03 3.118868e-03 4.194222e-04 5.623538e-03 > Transition dipole moment: 26 -> 32 -2.145291e-03 3.997422e-03 7.729835e-04 4.602082e-03 -5.452788e-03 1.016043e-02 1.964729e-03 1.169733e-02 > Transition dipole moment: 26 -> 33 -5.397265e-04 -4.259853e-04 -7.221277e-05 6.913630e-04 -1.371848e-03 -1.082747e-03 -1.835466e-04 1.757270e-03 > Transition dipole moment: 26 -> 34 -1.120495e-03 4.273463e-03 7.009635e-04 4.473180e-03 -2.848014e-03 1.086206e-02 1.781672e-03 1.136969e-02 > Transition dipole moment: 26 -> 35 -3.313907e-03 1.103552e-02 1.814954e-03 1.166442e-02 -8.423113e-03 2.804950e-02 4.613154e-03 2.964801e-02 > Transition dipole moment: 26 -> 36 -7.168193e-04 1.604348e-03 3.028358e-04 1.783108e-03 -1.821973e-03 4.077847e-03 7.697319e-04 4.532208e-03 > Transition dipole moment: 26 -> 37 2.378539e-03 -3.747969e-03 -7.389543e-04 4.500086e-03 6.045645e-03 -9.526390e-03 -1.878235e-03 1.143808e-02 > Transition dipole moment: 26 -> 38 -2.794639e-03 1.348790e-03 4.290111e-04 3.132618e-03 -7.103266e-03 3.428283e-03 1.090438e-03 7.962321e-03 > Transition dipole moment: 26 -> 39 7.029002e-03 -2.275032e-02 -3.884572e-03 2.412621e-02 1.786594e-02 -5.782557e-02 -9.873600e-03 6.132272e-02 > Transition dipole moment: 26 -> 40 6.614772e-04 5.674602e-03 5.610315e-04 5.740506e-03 1.681308e-03 1.442340e-02 1.426000e-03 1.459091e-02 > Transition dipole moment: 26 -> 41 -2.378091e-02 -5.815491e-02 -6.318632e-03 6.314626e-02 -6.044505e-02 -1.478151e-01 -1.606036e-02 1.605018e-01 > Transition dipole moment: 26 -> 42 1.250242e-02 -7.406387e-03 -2.023507e-03 1.467173e-02 3.177800e-02 -1.882516e-02 -5.143242e-03 3.729184e-02 > Transition dipole moment: 26 -> 43 -4.397887e-04 1.422741e-03 2.397972e-04 1.508346e-03 -1.117832e-03 3.616247e-03 6.095038e-04 3.833835e-03 > Transition dipole moment: 26 -> 44 3.449459e-06 -8.408301e-05 -1.266591e-05 8.510157e-05 8.767653e-06 -2.137177e-04 -3.219354e-05 2.163067e-04 > Transition dipole moment: 26 -> 45 -5.983467e-05 -6.002225e-04 -7.193931e-05 6.074722e-04 -1.520846e-04 -1.525614e-03 -1.828515e-04 1.544041e-03 > Transition dipole moment: 26 -> 46 2.595695e-03 -9.873199e-03 -1.591619e-03 1.033203e-02 6.597599e-03 -2.509517e-02 -4.045492e-03 2.626142e-02 > Transition dipole moment: 26 -> 47 1.149131e-03 3.097059e-03 3.095992e-04 3.317851e-03 2.920801e-03 7.871942e-03 7.869228e-04 8.433137e-03 > Transition dipole moment: 26 -> 48 -1.478124e-04 -5.799301e-05 -4.235066e-05 1.643328e-04 -3.757017e-04 -1.474036e-04 -1.076447e-04 4.176924e-04 > Transition dipole moment: 26 -> 49 6.874362e-03 1.315261e-02 1.312497e-03 1.489868e-02 1.747289e-02 3.343060e-02 3.336037e-03 3.786867e-02 > Transition dipole moment: 27 -> 28 -4.742294e-04 1.450026e-04 3.779205e-05 4.973405e-04 -1.205371e-03 3.685598e-04 9.605783e-05 1.264114e-03 > Transition dipole moment: 27 -> 29 9.805866e-04 -2.722237e-04 -8.383919e-05 1.021119e-03 2.492403e-03 -6.919237e-04 -2.130980e-04 2.595427e-03 > Transition dipole moment: 27 -> 30 1.356895e-02 -2.467238e-03 -9.703093e-04 1.382552e-02 3.448883e-02 -6.271096e-03 -2.466281e-03 3.514099e-02 > Transition dipole moment: 27 -> 31 -2.561218e-04 -2.454880e-05 5.210535e-07 2.572961e-04 -6.509968e-04 -6.239685e-05 1.324386e-06 6.539816e-04 > Transition dipole moment: 27 -> 32 -1.302092e-03 3.020037e-04 9.792109e-05 1.340239e-03 -3.309590e-03 7.676169e-04 2.488906e-04 3.406547e-03 > Transition dipole moment: 27 -> 33 -5.272636e-05 8.064012e-06 -1.366737e-06 5.335696e-05 -1.340171e-04 2.049668e-05 -3.473900e-06 1.356199e-04 > Transition dipole moment: 27 -> 34 -5.332919e-04 2.243697e-04 5.788085e-05 5.814570e-04 -1.355493e-03 5.702911e-04 1.471185e-04 1.477917e-03 > Transition dipole moment: 27 -> 35 -9.368978e-04 1.195327e-03 1.537222e-04 1.526504e-03 -2.381357e-03 3.038218e-03 3.907230e-04 3.879987e-03 > Transition dipole moment: 27 -> 36 -8.315640e-04 -1.610210e-04 1.216806e-05 8.470977e-04 -2.113625e-03 -4.092746e-04 3.092813e-05 2.153108e-03 > Transition dipole moment: 27 -> 37 1.668676e-03 4.883147e-04 -2.487243e-05 1.738836e-03 4.241353e-03 1.241172e-03 -6.321944e-05 4.419681e-03 > Transition dipole moment: 27 -> 38 -1.238271e-03 -2.372326e-04 3.252668e-05 1.261210e-03 -3.147371e-03 -6.029852e-04 8.267460e-05 3.205677e-03 > Transition dipole moment: 27 -> 39 4.075230e-03 -8.849492e-04 -3.648792e-04 4.186140e-03 1.035820e-02 -2.249317e-03 -9.274306e-04 1.064011e-02 > Transition dipole moment: 27 -> 40 -4.901393e-04 2.376979e-04 1.153852e-05 5.448578e-04 -1.245810e-03 6.041679e-04 2.932799e-05 1.384891e-03 > Transition dipole moment: 27 -> 41 2.315216e-03 1.102150e-03 7.579410e-05 2.565288e-03 5.884693e-03 2.801386e-03 1.926494e-04 6.520314e-03 > Transition dipole moment: 27 -> 42 5.437049e-03 -8.482508e-04 -2.343836e-04 5.507809e-03 1.381960e-02 -2.156039e-03 -5.957438e-04 1.399946e-02 > Transition dipole moment: 27 -> 43 3.634270e-04 2.790494e-05 1.713212e-05 3.648991e-04 9.237394e-04 7.092729e-05 4.354550e-05 9.274812e-04 > Transition dipole moment: 27 -> 44 8.309410e-06 1.462783e-06 -5.037291e-07 8.452205e-06 2.112042e-05 3.718024e-06 -1.280352e-06 2.148337e-05 > Transition dipole moment: 27 -> 45 4.077045e-05 1.418278e-06 -1.386081e-06 4.081865e-05 1.036282e-04 3.604904e-06 -3.523068e-06 1.037507e-04 > Transition dipole moment: 27 -> 46 1.894002e-03 -2.397940e-04 -8.075192e-05 1.910828e-03 4.814074e-03 -6.094957e-04 -2.052510e-04 4.856842e-03 > Transition dipole moment: 27 -> 47 -6.199037e-04 -9.860924e-05 -3.328283e-05 6.285795e-04 -1.575638e-03 -2.506397e-04 -8.459652e-05 1.597690e-03 > Transition dipole moment: 27 -> 48 6.529138e-05 7.182479e-05 2.233581e-06 9.709147e-05 1.659542e-04 1.825604e-04 5.677199e-06 2.467819e-04 > Transition dipole moment: 27 -> 49 3.628427e-05 -3.280652e-04 -3.646016e-05 3.320733e-04 9.222544e-05 -8.338588e-04 -9.267251e-05 8.440464e-04 > Transition dipole moment: 28 -> 29 -4.314345e-04 1.054275e-04 4.951675e-05 4.468809e-04 -1.096597e-03 2.679700e-04 1.258590e-04 1.135858e-03 > Transition dipole moment: 28 -> 30 -5.573832e-03 2.375234e-03 6.850210e-04 6.097425e-03 -1.416727e-02 6.037243e-03 1.741150e-03 1.549811e-02 > Transition dipole moment: 28 -> 31 1.003052e-03 1.598583e-05 6.305997e-06 1.003199e-03 2.549504e-03 4.063193e-05 1.602825e-05 2.549878e-03 > Transition dipole moment: 28 -> 32 5.641269e-04 -2.222665e-04 -6.550162e-05 6.098623e-04 1.433868e-03 -5.649453e-04 -1.664886e-04 1.550116e-03 > Transition dipole moment: 28 -> 33 -3.007732e-05 -2.761679e-05 -5.164271e-06 4.115826e-05 -7.644894e-05 -7.019489e-05 -1.312627e-05 1.046139e-04 > Transition dipole moment: 28 -> 34 2.859529e-04 -1.995083e-04 -4.591642e-05 3.516830e-04 7.268199e-04 -5.070995e-04 -1.167079e-04 8.938892e-04 > Transition dipole moment: 28 -> 35 2.407836e-04 -8.852473e-04 -1.344666e-04 9.272113e-04 6.120110e-04 -2.250075e-03 -3.417801e-04 2.356737e-03 > Transition dipole moment: 28 -> 36 4.741667e-04 1.303038e-04 -1.137481e-05 4.918766e-04 1.205212e-03 3.311994e-04 -2.891188e-05 1.250226e-03 > Transition dipole moment: 28 -> 37 -7.251993e-04 -2.315051e-04 2.749572e-05 7.617511e-04 -1.843273e-03 -5.884274e-04 6.988716e-05 1.936178e-03 > Transition dipole moment: 28 -> 38 9.477839e-04 -1.020095e-04 -4.969082e-05 9.545519e-04 2.409027e-03 -2.592824e-04 -1.263015e-04 2.426230e-03 > Transition dipole moment: 28 -> 39 -2.515835e-03 8.794151e-04 2.776042e-04 2.679526e-03 -6.394617e-03 2.235251e-03 7.055996e-04 6.810678e-03 > Transition dipole moment: 28 -> 40 4.655731e-04 -8.175697e-04 -4.537344e-05 9.419327e-04 1.183369e-03 -2.078055e-03 -1.153278e-04 2.394155e-03 > Transition dipole moment: 28 -> 41 -8.179309e-04 1.120828e-04 5.077979e-05 8.271349e-04 -2.078973e-03 2.848860e-04 1.290694e-04 2.102368e-03 > Transition dipole moment: 28 -> 42 -2.640266e-03 6.565644e-04 2.005715e-04 2.728060e-03 -6.710889e-03 1.668821e-03 5.098021e-04 6.934039e-03 > Transition dipole moment: 28 -> 43 1.512728e-04 -5.360090e-05 -1.583684e-05 1.612678e-04 3.844971e-04 -1.362399e-04 -4.025325e-05 4.099020e-04 > Transition dipole moment: 28 -> 44 1.966642e-04 -1.085347e-05 1.231881e-07 1.969635e-04 4.998706e-04 -2.758679e-05 3.131131e-07 5.006313e-04 > Transition dipole moment: 28 -> 45 3.036843e-05 1.053349e-05 1.933431e-06 3.220146e-05 7.718885e-05 2.677347e-05 4.914292e-06 8.184796e-05 > Transition dipole moment: 28 -> 46 -1.121525e-03 3.376022e-04 9.261285e-05 1.174892e-03 -2.850633e-03 8.580993e-04 2.353984e-04 2.986278e-03 > Transition dipole moment: 28 -> 47 1.704685e-04 -6.178999e-06 6.742095e-06 1.707136e-04 4.332878e-04 -1.570545e-05 1.713670e-05 4.339109e-04 > Transition dipole moment: 28 -> 48 4.800066e-05 -1.961247e-04 -7.319613e-06 2.020459e-04 1.220055e-04 -4.984994e-04 -1.860460e-05 5.135496e-04 > Transition dipole moment: 28 -> 49 -7.613478e-05 2.368632e-05 5.621638e-06 7.993215e-05 -1.935153e-04 6.020463e-05 1.428878e-05 2.031673e-04 > Transition dipole moment: 29 -> 30 1.197302e-02 -4.671397e-03 -1.513825e-03 1.294090e-02 3.043239e-02 -1.187351e-02 -3.847760e-03 3.289249e-02 > Transition dipole moment: 29 -> 31 6.664263e-06 5.277782e-05 1.050778e-05 5.422475e-05 1.693887e-05 1.341479e-04 2.670811e-05 1.378256e-04 > Transition dipole moment: 29 -> 32 -1.184356e-03 4.634912e-04 1.458413e-04 1.280154e-03 -3.010334e-03 1.178077e-03 3.706916e-04 3.253827e-03 > Transition dipole moment: 29 -> 33 -3.259679e-05 -1.362005e-05 -8.802235e-07 3.533881e-05 -8.285280e-05 -3.461871e-05 -2.237305e-06 8.982231e-05 > Transition dipole moment: 29 -> 34 -6.162146e-04 4.065165e-04 1.014526e-04 7.451636e-04 -1.566262e-03 1.033262e-03 2.578668e-04 1.894017e-03 > Transition dipole moment: 29 -> 35 -5.235253e-04 1.878404e-03 2.997233e-04 1.972895e-03 -1.330669e-03 4.774429e-03 7.618209e-04 5.014601e-03 > Transition dipole moment: 29 -> 36 -1.093288e-03 -1.273853e-04 3.371036e-05 1.101200e-03 -2.778860e-03 -3.237811e-04 8.568321e-05 2.798971e-03 > Transition dipole moment: 29 -> 37 1.576054e-03 5.779886e-04 -6.171845e-05 1.679830e-03 4.005932e-03 1.469101e-03 -1.568727e-04 4.269702e-03 > Transition dipole moment: 29 -> 38 -2.030798e-03 1.491958e-04 1.070599e-04 2.039083e-03 -5.161774e-03 3.792180e-04 2.721191e-04 5.182834e-03 > Transition dipole moment: 29 -> 39 5.444210e-03 -1.742757e-03 -6.145628e-04 5.749288e-03 1.383780e-02 -4.429648e-03 -1.562063e-03 1.461323e-02 > Transition dipole moment: 29 -> 40 -1.276786e-04 -5.433472e-04 -7.089699e-06 5.581920e-04 -3.245267e-04 -1.381051e-03 -1.802022e-05 1.418783e-03 > Transition dipole moment: 29 -> 41 1.707440e-03 -5.441971e-04 -1.407902e-04 1.797589e-03 4.339881e-03 -1.383211e-03 -3.578531e-04 4.569015e-03 > Transition dipole moment: 29 -> 42 5.758169e-03 -1.334602e-03 -4.459795e-04 5.927611e-03 1.463581e-02 -3.392221e-03 -1.133567e-03 1.506649e-02 > Transition dipole moment: 29 -> 43 -3.320854e-04 1.072040e-04 3.521981e-05 3.507333e-04 -8.440771e-04 2.724854e-04 8.951986e-05 8.914753e-04 > Transition dipole moment: 29 -> 44 5.513029e-05 -1.066516e-05 -1.544772e-06 5.617366e-05 1.401272e-04 -2.710814e-05 -3.926420e-06 1.427792e-04 > Transition dipole moment: 29 -> 45 -1.776175e-04 -5.386226e-06 -3.475535e-06 1.777331e-04 -4.514586e-04 -1.369042e-05 -8.833930e-06 4.517525e-04 > Transition dipole moment: 29 -> 46 2.421622e-03 -6.688480e-04 -2.064807e-04 2.520763e-03 6.155151e-03 -1.700042e-03 -5.248218e-04 6.407142e-03 > Transition dipole moment: 29 -> 47 -3.372847e-04 -2.835332e-05 -1.558414e-05 3.388329e-04 -8.572923e-04 -7.206697e-05 -3.961095e-05 8.612275e-04 > Transition dipole moment: 29 -> 48 1.418478e-04 -1.780315e-04 -1.231274e-05 2.279641e-04 3.605413e-04 -4.525109e-04 -3.129586e-05 5.794270e-04 > Transition dipole moment: 29 -> 49 1.948415e-04 2.437151e-06 -7.202237e-06 1.949898e-04 4.952379e-04 6.194621e-06 -1.830626e-05 4.956149e-04 > Transition dipole moment: 30 -> 31 -6.935049e-03 3.543074e-05 2.995398e-05 6.935205e-03 -1.762714e-02 9.005598e-05 7.613543e-05 1.762754e-02 > Transition dipole moment: 30 -> 32 -1.606789e-02 5.811950e-03 1.869375e-03 1.718867e-02 -4.084051e-02 1.477251e-02 4.751478e-03 4.368926e-02 > Transition dipole moment: 30 -> 33 -1.800263e-04 1.769411e-04 3.053668e-05 2.542639e-04 -4.575813e-04 4.497396e-04 7.761650e-05 6.462744e-04 > Transition dipole moment: 30 -> 34 -7.870932e-03 5.017348e-03 1.261007e-03 9.418890e-03 -2.000592e-02 1.275283e-02 3.205162e-03 2.394044e-02 > Transition dipole moment: 30 -> 35 -4.361324e-03 2.476468e-02 3.820625e-03 2.543438e-02 -1.108538e-02 6.294555e-02 9.711063e-03 6.464776e-02 > Transition dipole moment: 30 -> 36 -1.491491e-02 -3.025226e-03 3.601476e-04 1.522289e-02 -3.790994e-02 -7.689358e-03 9.154042e-04 3.869273e-02 > Transition dipole moment: 30 -> 37 2.110896e-02 8.553336e-03 -6.982837e-04 2.278674e-02 5.365364e-02 2.174042e-02 -1.774860e-03 5.791813e-02 > Transition dipole moment: 30 -> 38 -2.807712e-02 2.333496e-03 1.432164e-03 2.821030e-02 -7.136494e-02 5.931157e-03 3.640198e-03 7.170345e-02 > Transition dipole moment: 30 -> 39 7.382320e-02 -2.078546e-02 -7.755377e-03 7.708467e-02 1.876399e-01 -5.283137e-02 -1.971221e-02 1.959297e-01 > Transition dipole moment: 30 -> 40 -6.268475e-03 3.242255e-03 3.426069e-04 7.065648e-03 -1.593288e-02 8.240991e-03 8.708202e-04 1.795909e-02 > Transition dipole moment: 30 -> 41 2.827849e-02 4.255157e-03 -6.914644e-04 2.860520e-02 7.187677e-02 1.081553e-02 -1.757527e-03 7.270719e-02 > Transition dipole moment: 30 -> 42 7.575390e-02 -1.750502e-02 -5.787982e-03 7.796525e-02 1.925472e-01 -4.449334e-02 -1.471159e-02 1.981679e-01 > Transition dipole moment: 30 -> 43 -4.473431e-03 1.273956e-03 4.411055e-04 4.672164e-03 -1.137033e-02 3.238074e-03 1.121179e-03 1.187546e-02 > Transition dipole moment: 30 -> 44 1.679745e-04 -1.597124e-05 -1.427674e-05 1.693350e-04 4.269487e-04 -4.059486e-05 -3.628787e-05 4.304067e-04 > Transition dipole moment: 30 -> 45 6.400019e-04 -1.089326e-04 -4.647989e-05 6.508679e-04 1.626723e-03 -2.768791e-04 -1.181401e-04 1.654342e-03 > Transition dipole moment: 30 -> 46 3.237223e-02 -7.814266e-03 -2.558536e-03 3.340015e-02 8.228202e-02 -1.986189e-02 -6.503150e-03 8.489474e-02 > Transition dipole moment: 30 -> 47 -4.761180e-03 -7.217105e-04 -2.572167e-04 4.822433e-03 -1.210171e-02 -1.834405e-03 -6.537797e-04 1.225740e-02 > Transition dipole moment: 30 -> 48 7.243936e-04 6.112333e-04 -2.013226e-05 9.480282e-04 1.841225e-03 1.553600e-03 -5.117111e-05 2.409648e-03 > Transition dipole moment: 30 -> 49 1.050268e-03 -2.550301e-03 -3.572288e-04 2.781134e-03 2.669514e-03 -6.482219e-03 -9.079851e-04 7.068939e-03 > Transition dipole moment: 31 -> 32 -1.490255e-02 1.161809e-04 -1.310014e-04 1.490358e-02 -3.787852e-02 2.953025e-04 -3.329724e-04 3.788114e-02 > Transition dipole moment: 31 -> 33 5.003151e-04 -1.953087e-04 -6.304107e-05 5.407725e-04 1.271674e-03 -4.964254e-04 -1.602344e-04 1.374507e-03 > Transition dipole moment: 31 -> 34 -2.095878e-05 -1.195832e-05 -5.699966e-06 2.479439e-05 -5.327192e-05 -3.039503e-05 -1.448787e-05 6.302105e-05 > Transition dipole moment: 31 -> 35 -1.939664e-04 -9.950453e-05 -1.818675e-05 2.187575e-04 -4.930134e-04 -2.529153e-04 -4.622612e-05 5.560263e-04 > Transition dipole moment: 31 -> 36 4.188353e-04 8.515745e-06 1.042265e-06 4.189232e-04 1.064573e-03 2.164487e-05 2.649173e-06 1.064797e-03 > Transition dipole moment: 31 -> 37 5.282405e-05 -1.717587e-04 -6.226702e-06 1.798060e-04 1.342654e-04 -4.365672e-04 -1.582670e-05 4.570215e-04 > Transition dipole moment: 31 -> 38 -2.578130e-05 -4.672349e-05 -1.520466e-05 5.548821e-05 -6.552955e-05 -1.187593e-04 -3.864640e-05 1.410370e-04 > Transition dipole moment: 31 -> 39 -7.700176e-05 6.353019e-06 3.851062e-05 8.632902e-05 -1.957190e-04 1.614777e-05 9.788425e-05 2.194265e-04 > Transition dipole moment: 31 -> 40 -3.458775e-03 4.231331e-04 -1.080978e-05 3.484578e-03 -8.791330e-03 1.075497e-03 -2.747573e-05 8.856915e-03 > Transition dipole moment: 31 -> 41 -1.358407e-03 -1.718238e-04 -2.108926e-05 1.369393e-03 -3.452726e-03 -4.367327e-04 -5.360356e-05 3.480650e-03 > Transition dipole moment: 31 -> 42 2.979833e-04 2.942847e-05 3.357516e-05 3.013094e-04 7.573981e-04 7.479973e-05 8.533957e-05 7.658523e-04 > Transition dipole moment: 31 -> 43 1.203557e-05 3.094461e-07 -2.001771e-06 1.220483e-05 3.059137e-05 7.865336e-07 -5.087995e-06 3.102158e-05 > Transition dipole moment: 31 -> 44 -8.174745e-05 3.837276e-06 -4.734350e-07 8.183883e-05 -2.077813e-04 9.753386e-06 -1.203352e-06 2.080136e-04 > Transition dipole moment: 31 -> 45 1.786728e-05 -4.272709e-06 8.508529e-08 1.837125e-05 4.541409e-05 -1.086014e-05 2.162653e-07 4.669507e-05 > Transition dipole moment: 31 -> 46 -8.973644e-05 -1.203281e-05 1.062105e-05 9.116043e-05 -2.280873e-04 -3.058437e-05 2.699602e-05 2.317067e-04 > Transition dipole moment: 31 -> 47 -3.594712e-05 2.798208e-05 2.664660e-06 4.563214e-05 -9.136847e-05 7.112338e-05 6.772891e-06 1.159854e-04 > Transition dipole moment: 31 -> 48 -8.105069e-04 1.046077e-04 -1.912843e-06 8.172318e-04 -2.060103e-03 2.658863e-04 -4.861963e-06 2.077196e-03 > Transition dipole moment: 31 -> 49 2.829112e-04 4.752009e-05 7.521371e-06 2.869729e-04 7.190886e-04 1.207841e-04 1.911742e-05 7.294125e-04 > Transition dipole moment: 32 -> 33 -2.028367e-05 -1.327233e-05 -2.575545e-06 2.437654e-05 -5.155595e-05 -3.373492e-05 -6.546382e-06 6.195899e-05 > Transition dipole moment: 32 -> 34 1.503162e-03 -6.421388e-04 -1.330513e-04 1.639982e-03 3.820657e-03 -1.632154e-03 -3.381828e-04 4.168419e-03 > Transition dipole moment: 32 -> 35 -4.241652e-03 -3.274499e-03 -4.268585e-04 5.375515e-03 -1.078121e-02 -8.322947e-03 -1.084966e-03 1.366320e-02 > Transition dipole moment: 32 -> 36 1.525445e-03 5.704624e-04 -2.434027e-05 1.628804e-03 3.877295e-03 1.449971e-03 -6.186682e-05 4.140007e-03 > Transition dipole moment: 32 -> 37 -9.243109e-04 -1.511084e-03 3.060459e-05 1.771627e-03 -2.349364e-03 -3.840794e-03 7.778911e-05 4.503029e-03 > Transition dipole moment: 32 -> 38 2.579079e-03 -1.920516e-04 -1.561279e-04 2.590928e-03 6.555367e-03 -4.881465e-04 -3.968377e-04 6.585485e-03 > Transition dipole moment: 32 -> 39 -2.687628e-03 1.905263e-03 7.945515e-04 3.388906e-03 -6.831269e-03 4.842697e-03 2.019549e-03 8.613741e-03 > Transition dipole moment: 32 -> 40 -1.491070e-03 -1.572078e-04 -4.382271e-05 1.499975e-03 -3.789922e-03 -3.995826e-04 -1.113862e-04 3.812556e-03 > Transition dipole moment: 32 -> 41 3.489977e-03 -8.843931e-05 1.529294e-04 3.494445e-03 8.870637e-03 -2.247904e-04 3.887078e-04 8.881995e-03 > Transition dipole moment: 32 -> 42 2.327783e-05 1.439729e-03 6.071234e-04 1.562678e-03 5.916636e-05 3.659428e-03 1.543154e-03 3.971931e-03 > Transition dipole moment: 32 -> 43 3.103429e-04 -1.253748e-04 -4.431558e-05 3.376321e-04 7.888132e-04 -3.186710e-04 -1.126390e-04 8.581754e-04 > Transition dipole moment: 32 -> 44 -3.503299e-05 3.613651e-06 1.362241e-06 3.524520e-05 -8.904499e-05 9.184986e-06 3.462472e-06 8.958439e-05 > Transition dipole moment: 32 -> 45 -7.702612e-05 1.377069e-05 4.816626e-06 7.839550e-05 -1.957809e-04 3.500162e-05 1.224264e-05 1.992615e-04 > Transition dipole moment: 32 -> 46 -1.947323e-03 7.823617e-04 2.599113e-04 2.114642e-03 -4.949602e-03 1.988565e-03 6.606287e-04 5.374884e-03 > Transition dipole moment: 32 -> 47 -4.398699e-04 6.705588e-05 1.823677e-05 4.453252e-04 -1.118038e-03 1.704391e-04 4.635326e-05 1.131904e-03 > Transition dipole moment: 32 -> 48 -2.607042e-04 -1.619627e-05 2.480070e-06 2.612186e-04 -6.626442e-04 -4.116683e-05 6.303709e-06 6.639517e-04 > Transition dipole moment: 32 -> 49 -7.706956e-04 1.431475e-04 1.952341e-05 7.841199e-04 -1.958913e-03 3.638447e-04 4.962356e-05 1.993035e-03 > Transition dipole moment: 33 -> 34 1.274765e-04 -5.772458e-05 1.589594e-06 1.399461e-04 3.240130e-04 -1.467213e-04 4.040346e-06 3.557076e-04 > Transition dipole moment: 33 -> 35 4.852020e-04 1.216242e-04 3.159341e-05 5.012101e-04 1.233261e-03 3.091380e-04 8.030246e-05 1.273949e-03 > Transition dipole moment: 33 -> 36 -6.498699e-04 -7.016537e-05 -3.810614e-05 6.547565e-04 -1.651805e-03 -1.783426e-04 -9.685617e-05 1.664225e-03 > Transition dipole moment: 33 -> 37 -6.259285e-04 -3.814186e-04 -8.992703e-05 7.384806e-04 -1.590952e-03 -9.694697e-04 -2.285717e-04 1.877031e-03 > Transition dipole moment: 33 -> 38 6.589683e-04 -1.579829e-04 -4.857249e-07 6.776416e-04 1.674931e-03 -4.015526e-04 -1.234590e-06 1.722393e-03 > Transition dipole moment: 33 -> 39 -1.463420e-03 -1.185413e-04 -7.471051e-05 1.470113e-03 -3.719643e-03 -3.013020e-04 -1.898952e-04 3.736654e-03 > Transition dipole moment: 33 -> 40 2.601458e-03 1.933797e-04 1.511572e-04 2.613011e-03 6.612248e-03 4.915222e-04 3.842033e-04 6.641614e-03 > Transition dipole moment: 33 -> 41 1.163418e-03 2.463575e-04 8.161022e-05 1.192012e-03 2.957113e-03 6.261785e-04 2.074325e-04 3.029793e-03 > Transition dipole moment: 33 -> 42 -5.457727e-05 5.972376e-05 1.180382e-05 8.176146e-05 -1.387216e-04 1.518027e-04 3.000233e-05 2.078169e-04 > Transition dipole moment: 33 -> 43 2.620480e-05 -1.393914e-06 5.814907e-07 2.624829e-05 6.660598e-05 -3.542978e-06 1.478002e-06 6.671652e-05 > Transition dipole moment: 33 -> 44 4.260198e-05 4.281931e-06 2.387607e-06 4.288315e-05 1.082835e-04 1.088358e-05 6.068693e-06 1.089981e-04 > Transition dipole moment: 33 -> 45 -1.147684e-05 6.875718e-07 -4.221600e-07 1.150517e-05 -2.917123e-05 1.747634e-06 -1.073024e-06 2.924323e-05 > Transition dipole moment: 33 -> 46 -9.611176e-05 1.709661e-05 1.535450e-07 9.762064e-05 -2.442918e-04 4.345525e-05 3.902726e-07 2.481270e-04 > Transition dipole moment: 33 -> 47 -5.746948e-05 -1.534883e-05 -3.850996e-06 5.960837e-05 -1.460729e-04 -3.901284e-05 -9.788258e-06 1.515094e-04 > Transition dipole moment: 33 -> 48 3.529631e-04 -4.020199e-06 1.618318e-05 3.533567e-04 8.971428e-04 -1.021833e-05 4.113354e-05 8.981434e-04 > Transition dipole moment: 33 -> 49 -1.282004e-04 -2.885775e-05 -7.552128e-06 1.316250e-04 -3.258530e-04 -7.334909e-05 -1.919560e-05 3.345575e-04 > Transition dipole moment: 34 -> 35 3.000890e-02 -1.241780e-02 4.388024e-03 3.277180e-02 7.627504e-02 -3.156291e-02 1.115325e-02 8.329762e-02 > Transition dipole moment: 34 -> 36 8.866874e-03 2.596923e-03 5.226682e-04 9.254115e-03 2.253735e-02 6.600721e-03 1.328490e-03 2.352162e-02 > Transition dipole moment: 34 -> 37 -3.204710e-02 -1.863039e-02 -2.001344e-03 3.712295e-02 -8.145562e-02 -4.735375e-02 -5.086909e-03 9.435716e-02 > Transition dipole moment: 34 -> 38 3.552750e-02 3.791365e-03 5.390286e-04 3.573329e-02 9.030192e-02 9.636690e-03 1.370074e-03 9.082499e-02 > Transition dipole moment: 34 -> 39 -5.749688e-02 -9.727174e-03 -2.145645e-03 5.835335e-02 -1.461425e-01 -2.472402e-02 -5.453688e-03 1.483195e-01 > Transition dipole moment: 34 -> 40 2.855253e-03 2.549242e-04 8.195530e-05 2.867782e-03 7.257332e-03 6.479527e-04 2.083096e-04 7.289177e-03 > Transition dipole moment: 34 -> 41 -1.402165e-02 -3.114323e-03 -4.191768e-04 1.436946e-02 -3.563947e-02 -7.915821e-03 -1.065441e-03 3.652352e-02 > Transition dipole moment: 34 -> 42 -3.318006e-02 -5.900541e-03 -6.665654e-04 3.370723e-02 -8.433533e-02 -1.499768e-02 -1.694241e-03 8.567525e-02 > Transition dipole moment: 34 -> 43 1.898476e-03 2.333984e-04 4.313286e-05 1.913255e-03 4.825445e-03 5.932396e-04 1.096328e-04 4.863011e-03 > Transition dipole moment: 34 -> 44 -3.790452e-05 -6.138503e-06 -1.112499e-07 3.839852e-05 -9.634371e-05 -1.560252e-05 -2.827692e-07 9.759933e-05 > Transition dipole moment: 34 -> 45 -1.317377e-04 -1.518429e-05 -5.602242e-07 1.326111e-04 -3.348440e-04 -3.859462e-05 -1.423948e-06 3.370639e-04 > Transition dipole moment: 34 -> 46 -8.783951e-03 -7.557472e-04 -9.591227e-05 8.816924e-03 -2.232658e-02 -1.920918e-03 -2.437847e-04 2.241039e-02 > Transition dipole moment: 34 -> 47 8.430285e-04 2.019299e-04 -2.732094e-06 8.668796e-04 2.142765e-03 5.132547e-04 -6.944293e-06 2.203389e-03 > Transition dipole moment: 34 -> 48 -1.541568e-04 -7.649843e-05 7.541070e-07 1.720956e-04 -3.918276e-04 -1.944396e-04 1.916749e-06 4.374235e-04 > Transition dipole moment: 34 -> 49 -9.477598e-05 1.172845e-04 2.544267e-05 1.529231e-04 -2.408966e-04 2.981075e-04 6.466884e-05 3.886918e-04 > Transition dipole moment: 35 -> 36 2.646676e-02 3.492479e-02 2.246541e-03 4.387798e-02 6.727181e-02 8.876999e-02 5.710138e-03 1.115267e-01 > Transition dipole moment: 35 -> 37 -7.644631e-02 -1.831448e-01 -1.249330e-02 1.988520e-01 -1.943072e-01 -4.655077e-01 -3.175480e-02 5.054316e-01 > Transition dipole moment: 35 -> 38 5.779715e-02 1.077571e-01 7.186169e-03 1.224897e-01 1.469057e-01 2.738912e-01 1.826542e-02 3.113380e-01 > Transition dipole moment: 35 -> 39 -2.020535e-01 -2.007083e-02 2.428845e-03 2.030625e-01 -5.135689e-01 -5.101497e-02 6.173511e-03 5.161334e-01 > Transition dipole moment: 35 -> 40 1.338552e-02 7.187984e-05 -1.691200e-04 1.338678e-02 3.402260e-02 1.827004e-04 -4.298601e-04 3.402581e-02 > Transition dipole moment: 35 -> 41 -6.747661e-02 -1.457405e-02 -1.180610e-04 6.903267e-02 -1.715085e-01 -3.704354e-02 -3.000811e-04 1.754636e-01 > Transition dipole moment: 35 -> 42 -1.901856e-01 -2.368105e-02 1.204970e-03 1.916581e-01 -4.834038e-01 -6.019124e-02 3.062730e-03 4.871464e-01 > Transition dipole moment: 35 -> 43 6.786199e-03 6.975746e-04 -8.376631e-05 6.822472e-03 1.724880e-02 1.773058e-03 -2.129128e-04 1.734100e-02 > Transition dipole moment: 35 -> 44 -2.050085e-04 -3.061395e-05 1.834842e-06 2.072898e-04 -5.210797e-04 -7.781291e-05 4.663705e-06 5.268782e-04 > Transition dipole moment: 35 -> 45 -6.747690e-04 -7.794484e-05 6.519222e-06 6.792872e-04 -1.715092e-03 -1.981161e-04 1.657021e-05 1.726576e-03 > Transition dipole moment: 35 -> 46 -3.474248e-02 -2.755210e-03 4.157472e-04 3.485404e-02 -8.830660e-02 -7.003046e-03 1.056724e-03 8.859015e-02 > Transition dipole moment: 35 -> 47 9.946232e-03 1.502335e-03 9.816138e-05 1.005953e-02 2.528080e-02 3.818554e-03 2.495014e-04 2.556878e-02 > Transition dipole moment: 35 -> 48 -1.459274e-03 -3.849350e-04 -6.951394e-06 1.509206e-03 -3.709104e-03 -9.784075e-04 -1.766868e-05 3.836020e-03 > Transition dipole moment: 35 -> 49 -2.547869e-03 3.912965e-04 7.506494e-05 2.578834e-03 -6.476037e-03 9.945768e-04 1.907961e-04 6.554742e-03 > Transition dipole moment: 36 -> 37 -1.677128e-02 -7.481913e-02 -5.283173e-03 7.685760e-02 -4.262834e-02 -1.901713e-01 -1.342849e-02 1.953526e-01 > Transition dipole moment: 36 -> 38 1.040728e-02 2.499047e-02 1.693928e-03 2.712387e-02 2.645267e-02 6.351945e-02 4.305535e-03 6.894202e-02 > Transition dipole moment: 36 -> 39 -3.536287e-02 9.841640e-03 1.455712e-03 3.673567e-02 -8.988346e-02 2.501496e-02 3.700052e-03 9.337277e-02 > Transition dipole moment: 36 -> 40 -2.049225e-02 -1.040070e-02 -5.106583e-04 2.298624e-02 -5.208610e-02 -2.643594e-02 -1.297964e-03 5.842522e-02 > Transition dipole moment: 36 -> 41 -1.086846e-02 8.570339e-04 2.386763e-04 1.090481e-02 -2.762488e-02 2.178363e-03 6.066547e-04 2.771728e-02 > Transition dipole moment: 36 -> 42 -3.171138e-02 7.037687e-03 1.077447e-03 3.250079e-02 -8.060230e-02 1.788802e-02 2.738597e-03 8.260879e-02 > Transition dipole moment: 36 -> 43 1.024704e-03 -2.667460e-04 -4.323349e-05 1.059736e-03 2.604539e-03 -6.780008e-04 -1.098886e-04 2.693582e-03 > Transition dipole moment: 36 -> 44 -1.184162e-04 -2.830106e-05 -3.334648e-07 1.217516e-04 -3.009840e-04 -7.193412e-05 -8.475833e-07 3.094618e-04 > Transition dipole moment: 36 -> 45 -2.934438e-05 4.640291e-05 4.819380e-06 5.511397e-05 -7.458599e-05 1.179445e-04 1.224965e-05 1.400858e-04 > Transition dipole moment: 36 -> 46 -5.143761e-03 1.202671e-03 1.992487e-04 5.286246e-03 -1.307414e-02 3.056884e-03 5.064397e-04 1.343630e-02 > Transition dipole moment: 36 -> 47 1.352781e-03 -2.633886e-04 -2.116944e-05 1.378346e-03 3.438427e-03 -6.694671e-04 -5.380736e-05 3.503407e-03 > Transition dipole moment: 36 -> 48 -2.106180e-03 -6.611637e-04 -2.433370e-05 2.207651e-03 -5.353375e-03 -1.680511e-03 -6.185012e-05 5.611290e-03 > Transition dipole moment: 36 -> 49 -5.310384e-04 1.985647e-04 2.485042e-05 5.674921e-04 -1.349765e-03 5.047011e-04 6.316349e-05 1.442421e-03 > Transition dipole moment: 37 -> 38 -1.578650e-02 6.924830e-02 5.317965e-03 7.122374e-02 -4.012528e-02 1.760117e-01 1.351692e-02 1.810327e-01 > Transition dipole moment: 37 -> 39 9.011852e-02 -1.071713e-01 -9.855401e-03 1.403715e-01 2.290585e-01 -2.724023e-01 -2.504994e-02 3.567889e-01 > Transition dipole moment: 37 -> 40 -1.280831e-02 7.062405e-03 7.035787e-04 1.464327e-02 -3.255549e-02 1.795085e-02 1.788319e-03 3.721949e-02 > Transition dipole moment: 37 -> 41 1.549514e-02 -2.808112e-02 -2.381354e-03 3.216084e-02 3.938473e-02 -7.137510e-02 -6.052800e-03 8.174471e-02 > Transition dipole moment: 37 -> 42 6.839906e-02 -8.805005e-02 -7.837777e-03 1.117706e-01 1.738531e-01 -2.238009e-01 -1.992165e-02 2.840927e-01 > Transition dipole moment: 37 -> 43 -2.311436e-03 2.789443e-03 2.652853e-04 3.632369e-03 -5.875086e-03 7.090059e-03 6.742882e-04 9.232564e-03 > Transition dipole moment: 37 -> 44 2.569426e-05 -7.061851e-05 -6.627233e-06 7.543931e-05 6.530831e-05 -1.794944e-04 -1.684475e-05 1.917476e-04 > Transition dipole moment: 37 -> 45 2.194024e-04 -2.437097e-04 -2.354217e-05 3.287645e-04 5.576655e-04 -6.194483e-04 -5.983825e-05 8.356361e-04 > Transition dipole moment: 37 -> 46 1.151577e-02 -1.201346e-02 -1.170989e-03 1.668254e-02 2.927017e-02 -3.053517e-02 -2.976357e-03 4.240281e-02 > Transition dipole moment: 37 -> 47 -3.041828e-03 3.345610e-03 2.510361e-04 4.528669e-03 -7.731557e-03 8.503695e-03 6.380703e-04 1.151073e-02 > Transition dipole moment: 37 -> 48 -2.111839e-04 -4.071968e-04 -3.277858e-05 4.598721e-04 -5.367761e-04 -1.034991e-03 -8.331485e-05 1.168878e-03 > Transition dipole moment: 37 -> 49 1.551815e-03 -1.292581e-03 -1.257549e-04 2.023538e-03 3.944320e-03 -3.285413e-03 -3.196372e-04 5.143323e-03 > Transition dipole moment: 38 -> 39 -7.430217e-02 7.640104e-02 7.270657e-03 1.068213e-01 -1.888573e-01 1.941921e-01 1.848017e-02 2.715128e-01 > Transition dipole moment: 38 -> 40 7.046576e-03 -4.553850e-03 -4.444007e-04 8.401742e-03 1.791061e-02 -1.157473e-02 -1.129554e-03 2.135510e-02 > Transition dipole moment: 38 -> 41 -3.198764e-03 1.367374e-02 1.140333e-03 1.408913e-02 -8.130449e-03 3.475519e-02 2.898437e-03 3.581101e-02 > Transition dipole moment: 38 -> 42 -5.795297e-02 6.240097e-02 5.754696e-03 8.535540e-02 -1.473018e-01 1.586075e-01 1.462698e-02 2.169518e-01 > Transition dipole moment: 38 -> 43 1.811146e-03 -1.898481e-03 -1.884495e-04 2.630588e-03 4.603476e-03 -4.825459e-03 -4.789910e-04 6.686290e-03 > Transition dipole moment: 38 -> 44 -3.537514e-05 5.021702e-05 5.030364e-06 6.163160e-05 -8.991466e-05 1.276390e-04 1.278591e-05 1.566519e-04 > Transition dipole moment: 38 -> 45 -1.241188e-04 1.480183e-04 1.497516e-05 1.937502e-04 -3.154787e-04 3.762250e-04 3.806307e-05 4.924641e-04 > Transition dipole moment: 38 -> 46 -8.979304e-03 8.155764e-03 8.327193e-04 1.215886e-02 -2.282312e-02 2.072989e-02 2.116562e-03 3.090474e-02 > Transition dipole moment: 38 -> 47 2.302714e-03 -2.210443e-03 -1.656414e-04 3.196245e-03 5.852915e-03 -5.618387e-03 -4.210185e-04 8.124047e-03 > Transition dipole moment: 38 -> 48 -5.779687e-05 2.821262e-04 2.522038e-05 2.890878e-04 -1.469050e-04 7.170935e-04 6.410382e-05 7.347881e-04 > Transition dipole moment: 38 -> 49 -2.044116e-03 1.312123e-03 1.307289e-04 2.432523e-03 -5.195626e-03 3.335085e-03 3.322798e-04 6.182858e-03 > Transition dipole moment: 39 -> 40 1.038919e-02 -7.613101e-04 1.741766e-05 1.041706e-02 2.640669e-02 -1.935058e-03 4.427129e-05 2.647753e-02 > Transition dipole moment: 39 -> 41 -4.095799e-02 1.238752e-03 -4.335403e-04 4.097901e-02 -1.041048e-01 3.148594e-03 -1.101950e-03 1.041583e-01 > Transition dipole moment: 39 -> 42 -1.235513e-01 3.855001e-03 -1.590331e-03 1.236217e-01 -3.140363e-01 9.798436e-03 -4.042218e-03 3.142151e-01 > Transition dipole moment: 39 -> 43 1.038091e-03 2.854244e-04 1.465484e-04 1.086543e-03 2.638563e-03 7.254766e-04 3.724890e-04 2.761717e-03 > Transition dipole moment: 39 -> 44 -1.038637e-04 -9.389881e-06 -6.731059e-06 1.045042e-04 -2.639951e-04 -2.386670e-05 -1.710865e-05 2.656233e-04 > Transition dipole moment: 39 -> 45 -4.362658e-04 -3.993303e-05 -2.314648e-05 4.387007e-04 -1.108877e-03 -1.014997e-04 -5.883249e-05 1.115066e-03 > Transition dipole moment: 39 -> 46 -4.258477e-03 -2.402507e-03 -9.667937e-04 4.984111e-03 -1.082397e-02 -6.106566e-03 -2.457345e-03 1.266835e-02 > Transition dipole moment: 39 -> 47 5.669472e-03 -5.519988e-04 -1.176512e-04 5.697495e-03 1.441036e-02 -1.403041e-03 -2.990395e-04 1.448159e-02 > Transition dipole moment: 39 -> 48 -5.738024e-04 1.390033e-04 -1.382045e-05 5.905609e-04 -1.458461e-03 3.533112e-04 -3.512810e-05 1.501056e-03 > Transition dipole moment: 39 -> 49 -1.479172e-03 -4.393622e-04 -8.857802e-05 1.545586e-03 -3.759682e-03 -1.116748e-03 -2.251429e-04 3.928489e-03 > Transition dipole moment: 40 -> 41 1.039984e-02 1.814419e-03 1.048381e-03 1.060886e-02 2.643376e-02 4.611793e-03 2.664720e-03 2.696504e-02 > Transition dipole moment: 40 -> 42 2.473558e-02 5.132933e-03 2.226038e-03 2.536043e-02 6.287159e-02 1.304662e-02 5.658026e-03 6.445979e-02 > Transition dipole moment: 40 -> 43 -1.562242e-03 -6.665699e-04 -2.422023e-04 1.715686e-03 -3.970824e-03 -1.694252e-03 -6.156169e-04 4.360839e-03 > Transition dipole moment: 40 -> 44 1.129474e-04 -6.257321e-05 9.787171e-07 1.291258e-04 2.870837e-04 -1.590453e-04 2.487651e-06 3.282052e-04 > Transition dipole moment: 40 -> 45 4.121528e-05 8.503380e-05 1.278762e-05 9.535706e-05 1.047588e-04 2.161344e-04 3.250288e-05 2.423735e-04 > Transition dipole moment: 40 -> 46 1.528965e-03 8.939322e-04 2.431537e-04 1.787728e-03 3.886241e-03 2.272149e-03 6.180352e-04 4.543952e-03 > Transition dipole moment: 40 -> 47 1.229720e-03 5.842912e-04 2.649074e-04 1.387005e-03 3.125636e-03 1.485120e-03 6.733277e-04 3.525415e-03 > Transition dipole moment: 40 -> 48 6.734722e-04 -2.255067e-03 -1.061759e-04 2.355878e-03 1.711796e-03 -5.731809e-03 -2.698722e-04 5.988047e-03 > Transition dipole moment: 40 -> 49 1.855946e-04 1.373218e-04 1.547439e-05 2.313916e-04 4.717345e-04 3.490373e-04 3.933198e-05 5.881390e-04 > Transition dipole moment: 41 -> 42 -8.561472e-02 -2.030576e-02 -6.807959e-03 8.825278e-02 -2.176110e-01 -5.161210e-02 -1.730411e-02 2.243162e-01 > Transition dipole moment: 41 -> 43 4.591050e-03 1.885550e-03 6.841981e-04 5.010106e-03 1.166929e-02 4.792591e-03 1.739058e-03 1.273442e-02 > Transition dipole moment: 41 -> 44 7.685341e-05 1.293732e-04 -5.056878e-06 1.505637e-04 1.953419e-04 3.288339e-04 -1.285331e-05 3.826949e-04 > Transition dipole moment: 41 -> 45 -4.300552e-04 -1.266149e-04 -2.866885e-05 4.492223e-04 -1.093092e-03 -3.218229e-04 -7.286896e-05 1.141810e-03 > Transition dipole moment: 41 -> 46 -4.327655e-03 -1.532485e-03 -6.790933e-04 4.640935e-03 -1.099980e-02 -3.895190e-03 -1.726083e-03 1.179608e-02 > Transition dipole moment: 41 -> 47 -2.781718e-03 -2.325562e-03 -8.002099e-04 3.713022e-03 -7.070424e-03 -5.910991e-03 -2.033931e-03 9.437562e-03 > Transition dipole moment: 41 -> 48 2.412268e-03 2.145165e-03 9.834940e-05 3.229619e-03 6.131374e-03 5.452467e-03 2.499793e-04 8.208875e-03 > Transition dipole moment: 41 -> 49 -1.458780e-03 -2.244885e-03 -2.376958e-04 2.687758e-03 -3.707849e-03 -5.705929e-03 -6.041625e-04 6.831601e-03 > Transition dipole moment: 42 -> 43 1.135346e-02 1.961352e-03 1.220702e-03 1.158611e-02 2.885762e-02 4.985260e-03 3.102715e-03 2.944897e-02 > Transition dipole moment: 42 -> 44 -1.652640e-04 2.097446e-04 -9.240000e-06 2.671898e-04 -4.200592e-04 5.331178e-04 -2.348574e-05 6.791288e-04 > Transition dipole moment: 42 -> 45 -1.837519e-03 5.235824e-04 9.790273e-06 1.910683e-03 -4.670508e-03 1.330814e-03 2.488440e-05 4.856473e-03 > Transition dipole moment: 42 -> 46 -1.092378e-02 -4.065676e-03 -1.650328e-03 1.177209e-02 -2.776548e-02 -1.033392e-02 -4.194716e-03 2.992169e-02 > Transition dipole moment: 42 -> 47 -2.929216e-03 -4.883671e-03 -1.654115e-03 5.930147e-03 -7.445325e-03 -1.241306e-02 -4.204341e-03 1.507293e-02 > Transition dipole moment: 42 -> 48 2.254292e-03 2.640058e-03 1.228482e-04 3.473735e-03 5.729841e-03 6.710360e-03 3.122491e-04 8.829355e-03 > Transition dipole moment: 42 -> 49 9.129301e-03 -1.131963e-02 -1.181964e-03 1.459024e-02 2.320437e-02 -2.877164e-02 -3.004254e-03 3.708471e-02 > Transition dipole moment: 43 -> 44 1.153280e-04 -8.605373e-06 2.350646e-06 1.156724e-04 2.931345e-04 -2.187268e-05 5.974748e-06 2.940101e-04 > Transition dipole moment: 43 -> 45 1.552490e-04 -7.261034e-06 4.068693e-06 1.554719e-04 3.946036e-04 -1.845571e-05 1.034159e-05 3.951703e-04 > Transition dipole moment: 43 -> 46 3.771365e-03 4.458201e-04 1.967924e-04 3.802719e-03 9.585855e-03 1.133162e-03 5.001965e-04 9.665550e-03 > Transition dipole moment: 43 -> 47 5.585025e-03 3.718713e-04 1.856975e-04 5.600471e-03 1.419572e-02 9.452028e-04 4.719961e-04 1.423498e-02 > Transition dipole moment: 43 -> 48 -5.672631e-04 -1.478085e-04 -8.835544e-06 5.862703e-04 -1.441839e-03 -3.756919e-04 -2.245772e-05 1.490151e-03 > Transition dipole moment: 43 -> 49 -1.293597e-03 4.816715e-04 4.610836e-05 1.381133e-03 -3.287997e-03 1.224287e-03 1.171958e-04 3.510489e-03 > Transition dipole moment: 44 -> 45 -1.549461e-02 3.682427e-04 -2.872103e-05 1.549901e-02 -3.938338e-02 9.359797e-04 -7.300158e-05 3.939457e-02 > Transition dipole moment: 44 -> 46 2.267332e-04 -2.634497e-06 -2.950235e-06 2.267677e-04 5.762985e-04 -6.696225e-06 -7.498751e-06 5.763862e-04 > Transition dipole moment: 44 -> 47 -1.911249e-04 -1.309814e-05 -3.771378e-06 1.916103e-04 -4.857912e-04 -3.329216e-05 -9.585889e-06 4.870250e-04 > Transition dipole moment: 44 -> 48 -1.032785e-03 -1.578138e-04 -9.430934e-06 1.044815e-03 -2.625077e-03 -4.011226e-04 -2.397105e-05 2.655655e-03 > Transition dipole moment: 44 -> 49 8.810433e-05 -2.916791e-05 -2.715134e-06 9.284671e-05 2.239389e-04 -7.413744e-05 -6.901183e-06 2.359928e-04 > Transition dipole moment: 45 -> 46 1.184400e-03 -5.832513e-06 -1.273778e-05 1.184483e-03 3.010445e-03 -1.482477e-05 -3.237622e-05 3.010656e-03 > Transition dipole moment: 45 -> 47 -3.656722e-04 -3.183952e-05 -7.208277e-06 3.671265e-04 -9.294463e-04 -8.092801e-05 -1.832162e-05 9.331427e-04 > Transition dipole moment: 45 -> 48 8.390568e-04 1.558357e-04 4.503537e-06 8.534174e-04 2.132670e-03 3.960950e-04 1.144685e-05 2.169171e-03 > Transition dipole moment: 45 -> 49 9.759345e-04 -1.988375e-04 -2.407526e-05 9.962751e-04 2.480579e-03 -5.053946e-04 -6.119321e-05 2.532279e-03 > Transition dipole moment: 46 -> 47 4.668488e-02 -7.901189e-04 3.070404e-04 4.669258e-02 1.186612e-01 -2.008282e-03 7.804191e-04 1.186807e-01 > Transition dipole moment: 46 -> 48 -4.043337e-03 2.246908e-04 -4.095711e-05 4.049783e-03 -1.027714e-02 5.711070e-04 -1.041026e-04 1.029352e-02 > Transition dipole moment: 46 -> 49 -7.938643e-03 -5.900162e-04 -1.652401e-04 7.962253e-03 -2.017802e-02 -1.499672e-03 -4.199985e-04 2.023803e-02 > Transition dipole moment: 47 -> 48 1.028413e-02 2.106483e-03 9.050063e-04 1.053658e-02 2.613965e-02 5.354147e-03 2.300297e-03 2.678133e-02 > Transition dipole moment: 47 -> 49 1.580829e-02 3.689656e-03 1.413361e-03 1.629457e-02 4.018067e-02 9.378172e-03 3.592405e-03 4.141668e-02 > Transition dipole moment: 48 -> 49 -5.487671e-03 -3.022312e-03 -1.675600e-04 6.267135e-03 -1.394827e-02 -7.681952e-03 -4.258951e-04 1.592947e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 > Ef and Eb: 6 4.535337e-01 1.234138e+01 -1.773885e-01 -4.827027e+00 > Ef and Eb: 7 3.558447e-02 9.683103e-01 2.413879e-01 6.568552e+00 > Ef and Eb: 8 1.178863e-02 3.207876e-01 2.731042e-01 7.431603e+00 > Ef and Eb: 9 6.144065e-01 1.671898e+01 -1.958767e-01 -5.330118e+00 > Ef and Eb: 10 6.883773e-03 1.873185e-01 4.207986e-01 1.145060e+01 > Ef and Eb: 11 1.980138e-03 5.388273e-02 4.404964e-01 1.198661e+01 > Ef and Eb: 12 3.799479e-01 1.033899e+01 6.693757e-02 1.821479e+00 > Ef and Eb: 13 3.636720e-01 9.896099e+00 9.074977e-02 2.469447e+00 > Ef and Eb: 14 6.515867e-01 1.773072e+01 -1.967953e-01 -5.355116e+00 > Ef and Eb: 15 1.201959e-04 3.270722e-03 5.484828e-01 1.492509e+01 > Ef and Eb: 16 5.323519e-01 1.448615e+01 1.641983e-02 4.468098e-01 > Ef and Eb: 17 2.151916e-01 5.855707e+00 3.734419e-01 1.016195e+01 > Ef and Eb: 18 5.489413e-01 1.493757e+01 7.293250e-02 1.984610e+00 > Ef and Eb: 19 2.299580e-04 6.257527e-03 6.928132e-01 1.885256e+01 > Ef and Eb: 20 2.475840e-04 6.737158e-03 6.972273e-01 1.897267e+01 > Ef and Eb: 21 8.930744e-01 2.430199e+01 -1.061556e-01 -2.888665e+00 > Ef and Eb: 22 1.114904e-04 3.033832e-03 7.880776e-01 2.144485e+01 > Ef and Eb: 23 1.044137e-04 2.841265e-03 7.888751e-01 2.146656e+01 > Ef and Eb: 24 2.000118e-04 5.442641e-03 7.924299e-01 2.156329e+01 > Ef and Eb: 25 3.939430e-03 1.071982e-01 7.894721e-01 2.148280e+01 > Ef and Eb: 26 8.979495e-01 2.443464e+01 -1.030309e-01 -2.803635e+00 > Ef and Eb: 27 6.481843e-03 1.763813e-01 8.054441e-01 2.191742e+01 > Ef and Eb: 28 1.195620e-03 3.253474e-02 9.126567e-01 2.483485e+01 > Ef and Eb: 29 3.662591e-03 9.966496e-02 9.104641e-01 2.477519e+01 > Ef and Eb: 30 5.715931e-01 1.555396e+01 3.547089e-01 9.652198e+00 > Ef and Eb: 31 9.627552e-01 2.619811e+01 -2.001454e-03 -5.446278e-02 > Ef and Eb: 32 9.611465e-01 2.615434e+01 4.580531e-03 1.246436e-01 > Ef and Eb: 33 1.119043e+00 3.045096e+01 -2.592389e-03 -7.054307e-02 > Ef and Eb: 34 1.106031e+00 3.009686e+01 1.444752e-02 3.931400e-01 > Ef and Eb: 35 9.706837e-01 2.641386e+01 1.588882e-01 4.323603e+00 > Ef and Eb: 36 1.137283e+00 3.094730e+01 2.997648e-03 8.157081e-02 > Ef and Eb: 37 1.115764e+00 3.036174e+01 2.937726e-02 7.994024e-01 > Ef and Eb: 38 1.129241e+00 3.072847e+01 1.852546e-02 5.041075e-01 > Ef and Eb: 39 4.202970e-01 1.143695e+01 7.623450e-01 2.074463e+01 > Ef and Eb: 40 3.953308e-02 1.075758e+00 1.175455e+00 3.198601e+01 > Ef and Eb: 41 1.920134e-01 5.224992e+00 1.031038e+00 2.805619e+01 > Ef and Eb: 42 1.100678e+00 2.995120e+01 1.368099e-01 3.722816e+00 > Ef and Eb: 43 1.314709e+00 3.577533e+01 -6.099057e-03 -1.659651e-01 > Ef and Eb: 44 1.408421e+00 3.832538e+01 -2.443251e-03 -6.648477e-02 > Ef and Eb: 45 1.411072e+00 3.839753e+01 -4.500337e-03 -1.224614e-01 > Ef and Eb: 46 1.539882e+00 4.190265e+01 6.287946e-02 1.711051e+00 > Ef and Eb: 47 1.732156e+00 4.713474e+01 -1.091699e-02 -2.970687e-01 > Ef and Eb: 48 1.756772e+00 4.780457e+01 -2.104165e-02 -5.725770e-01 > Ef and Eb: 49 1.766941e+00 4.808130e+01 -2.110705e-02 -5.743567e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 1 -> 6 3.115753e-01 -6.362438e-03 2.048776e-03 3.116470e-01 7.919455e-01 -1.617171e-02 5.207470e-03 7.921277e-01 > Transition dipole moment: 1 -> 7 1.191785e-02 -2.433651e-04 7.836628e-05 1.192059e-02 3.029215e-02 -6.185726e-04 1.991872e-04 3.029912e-02 > Transition dipole moment: 1 -> 8 -1.585355e-02 3.237332e-04 -1.042457e-04 1.585720e-02 -4.029572e-02 8.228478e-04 -2.649662e-04 4.030499e-02 > Transition dipole moment: 1 -> 9 1.452015e-01 -2.965047e-03 9.547781e-04 1.452349e-01 3.690654e-01 -7.536399e-03 2.426804e-03 3.691503e-01 > Transition dipole moment: 1 -> 10 5.678518e-03 -1.159566e-04 3.733932e-05 5.679824e-03 1.443335e-02 -2.947324e-04 9.490711e-05 1.443668e-02 > Transition dipole moment: 1 -> 11 -2.023206e-04 4.131432e-06 -1.330367e-06 2.023671e-04 -5.142477e-04 1.050106e-05 -3.381457e-06 5.143660e-04 > Transition dipole moment: 1 -> 12 -1.645333e-02 3.359808e-04 -1.081896e-04 1.645712e-02 -4.182021e-02 8.539782e-04 -2.749905e-04 4.182983e-02 > Transition dipole moment: 1 -> 13 -5.599247e-03 1.143379e-04 -3.681807e-05 5.600535e-03 -1.423187e-02 2.906180e-04 -9.358223e-05 1.423514e-02 > Transition dipole moment: 1 -> 14 -9.527873e-03 1.945613e-04 -6.265091e-05 9.530065e-03 -2.421744e-02 4.945257e-04 -1.592428e-04 2.422301e-02 > Transition dipole moment: 1 -> 15 5.569576e-04 -1.137320e-05 3.662297e-06 5.570857e-04 1.415645e-03 -2.890780e-05 9.308633e-06 1.415971e-03 > Transition dipole moment: 1 -> 16 -1.790925e-03 3.657109e-05 -1.177630e-05 1.791337e-03 -4.552078e-03 9.295446e-05 -2.993237e-05 4.553125e-03 > Transition dipole moment: 1 -> 17 1.147362e-04 -2.342940e-06 7.544526e-07 1.147626e-04 2.916304e-04 -5.955160e-06 1.917628e-06 2.916975e-04 > Transition dipole moment: 1 -> 18 1.244337e-04 -2.540963e-06 8.182185e-07 1.244623e-04 3.162789e-04 -6.458486e-06 2.079704e-06 3.163516e-04 > Transition dipole moment: 1 -> 19 -1.582914e-02 3.232346e-04 -1.040852e-04 1.583278e-02 -4.023367e-02 8.215807e-04 -2.645581e-04 4.024293e-02 > Transition dipole moment: 1 -> 20 -4.993849e-03 1.019755e-04 -3.283726e-05 4.994998e-03 -1.269310e-02 2.591960e-04 -8.346400e-05 1.269602e-02 > Transition dipole moment: 1 -> 21 -7.015403e-04 1.432561e-05 -4.613007e-06 7.017018e-04 -1.783138e-03 3.641208e-05 -1.172510e-05 1.783548e-03 > Transition dipole moment: 1 -> 22 -4.024708e-05 8.218546e-07 -2.646463e-07 4.025634e-05 -1.022979e-04 2.088946e-06 -6.726640e-07 1.023214e-04 > Transition dipole moment: 1 -> 23 -6.709991e-05 1.370195e-06 -4.412182e-07 6.711535e-05 -1.705510e-04 3.482690e-06 -1.121465e-06 1.705902e-04 > Transition dipole moment: 1 -> 24 -2.285577e-05 4.667199e-07 -1.502890e-07 2.286102e-05 -5.809357e-05 1.186284e-06 -3.819966e-07 5.810694e-05 > Transition dipole moment: 1 -> 25 -9.571230e-06 1.954467e-07 -6.293601e-08 9.573432e-06 -2.432765e-05 4.967761e-07 -1.599674e-07 2.433324e-05 > Transition dipole moment: 1 -> 26 3.246153e-05 -6.628719e-07 2.134521e-07 3.246900e-05 8.250901e-05 -1.684853e-06 5.425413e-07 8.252799e-05 > Transition dipole moment: 1 -> 27 2.725636e-04 -5.565811e-06 1.792253e-06 2.726263e-04 6.927877e-04 -1.414688e-05 4.555454e-06 6.929471e-04 > Transition dipole moment: 1 -> 28 -6.114460e-05 1.248587e-06 -4.020588e-07 6.115867e-05 -1.554141e-04 3.173591e-06 -1.021932e-06 1.554499e-04 > Transition dipole moment: 1 -> 29 1.182519e-05 -2.414732e-07 7.775704e-08 1.182791e-05 3.005665e-05 -6.137637e-07 1.976387e-07 3.006357e-05 > Transition dipole moment: 1 -> 30 4.658948e-04 -9.513677e-06 3.063510e-06 4.660020e-04 1.184187e-03 -2.418136e-05 7.786667e-06 1.184459e-03 > Transition dipole moment: 1 -> 31 4.354693e-03 -8.892383e-05 2.863446e-05 4.355695e-03 1.106853e-02 -2.260219e-04 7.278156e-05 1.107108e-02 > Transition dipole moment: 1 -> 32 1.417598e-03 -2.894766e-05 9.321470e-06 1.417924e-03 3.603174e-03 -7.357764e-05 2.369282e-05 3.604003e-03 > Transition dipole moment: 1 -> 33 4.569702e-03 -9.331436e-05 3.004826e-05 4.570754e-03 1.161503e-02 -2.371815e-04 7.637508e-05 1.161770e-02 > Transition dipole moment: 1 -> 34 1.438115e-03 -2.936664e-05 9.456385e-06 1.438446e-03 3.655325e-03 -7.464257e-05 2.403574e-05 3.656166e-03 > Transition dipole moment: 1 -> 35 -5.301858e-04 1.082651e-05 -3.486258e-06 5.303078e-04 -1.347598e-03 2.751826e-05 -8.861186e-06 1.347908e-03 > Transition dipole moment: 1 -> 36 3.441192e-06 -7.026992e-08 2.262770e-08 3.441983e-06 8.746639e-06 -1.786083e-07 5.751388e-08 8.748651e-06 > Transition dipole moment: 1 -> 37 -4.886443e-04 9.978228e-06 -3.213101e-06 4.887568e-04 -1.242010e-03 2.536213e-05 -8.166889e-06 1.242296e-03 > Transition dipole moment: 1 -> 38 -6.438984e-04 1.314855e-05 -4.233980e-06 6.440465e-04 -1.636627e-03 3.342029e-05 -1.076171e-05 1.637003e-03 > Transition dipole moment: 1 -> 39 1.119375e-04 -2.285788e-06 7.360493e-07 1.119632e-04 2.845167e-04 -5.809896e-06 1.870851e-06 2.845822e-04 > Transition dipole moment: 1 -> 40 -1.820469e-04 3.717440e-06 -1.197057e-06 1.820888e-04 -4.627173e-04 9.448792e-06 -3.042616e-06 4.628237e-04 > Transition dipole moment: 1 -> 41 8.357829e-05 -1.706688e-06 5.495725e-07 8.359752e-05 2.124349e-04 -4.337968e-06 1.396874e-06 2.124838e-04 > Transition dipole moment: 1 -> 42 2.794647e-04 -5.706734e-06 1.837632e-06 2.795290e-04 7.103287e-04 -1.450507e-05 4.670795e-06 7.104921e-04 > Transition dipole moment: 1 -> 43 8.759910e-05 -1.788794e-06 5.760115e-07 8.761926e-05 2.226548e-04 -4.546661e-06 1.464075e-06 2.227060e-04 > Transition dipole moment: 1 -> 44 -7.572062e-06 1.546232e-07 -4.979040e-08 7.573805e-06 -1.924627e-05 3.930131e-07 -1.265546e-07 1.925069e-05 > Transition dipole moment: 1 -> 45 2.115027e-06 -4.318932e-08 1.390744e-08 2.115513e-06 5.375862e-06 -1.097763e-07 3.534920e-08 5.377099e-06 > Transition dipole moment: 1 -> 46 1.294502e-04 -2.643403e-06 8.512051e-07 1.294800e-04 3.290297e-04 -6.718861e-06 2.163548e-06 3.291054e-04 > Transition dipole moment: 1 -> 47 -8.657138e-05 1.767807e-06 -5.692536e-07 8.659130e-05 -2.200425e-04 4.493319e-06 -1.446899e-06 2.200932e-04 > Transition dipole moment: 1 -> 48 -4.648857e-05 9.493071e-07 -3.056874e-07 4.649926e-05 -1.181622e-04 2.412898e-06 -7.769801e-07 1.181894e-04 > Transition dipole moment: 1 -> 49 1.677689e-05 -3.425879e-07 1.103171e-07 1.678075e-05 4.264261e-05 -8.707717e-07 2.803982e-07 4.265242e-05 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 2 -> 6 9.476577e-03 -1.935259e-04 6.231167e-05 9.478758e-03 2.408706e-02 -4.918937e-04 1.583805e-04 2.409260e-02 > Transition dipole moment: 2 -> 7 2.574945e-04 -5.036151e-06 1.729183e-06 2.575496e-04 6.544859e-04 -1.280062e-05 4.395145e-06 6.546258e-04 > Transition dipole moment: 2 -> 8 -4.846240e-04 9.901905e-06 -3.185728e-06 4.847356e-04 -1.231792e-03 2.516814e-05 -8.097314e-06 1.232075e-03 > Transition dipole moment: 2 -> 9 4.414564e-03 -9.014829e-05 2.902784e-05 4.415580e-03 1.122070e-02 -2.291341e-04 7.378142e-05 1.122329e-02 > Transition dipole moment: 2 -> 10 1.731834e-04 -3.537662e-06 1.138577e-06 1.732233e-04 4.401885e-04 -8.991841e-06 2.893976e-06 4.402898e-04 > Transition dipole moment: 2 -> 11 1.244272e-06 -4.107210e-08 5.639856e-09 1.244963e-06 3.162625e-06 -1.043949e-07 1.433509e-08 3.164380e-06 > Transition dipole moment: 2 -> 12 -5.009630e-04 1.023154e-05 -3.293816e-06 5.010783e-04 -1.273321e-03 2.600599e-05 -8.372047e-06 1.273614e-03 > Transition dipole moment: 2 -> 13 -1.629141e-04 3.311309e-06 -1.073753e-06 1.629513e-04 -4.140864e-04 8.416510e-06 -2.729208e-06 4.141809e-04 > Transition dipole moment: 2 -> 14 -2.917145e-04 5.961318e-06 -1.917460e-06 2.917817e-04 -7.414644e-04 1.515216e-05 -4.873697e-06 7.416352e-04 > Transition dipole moment: 2 -> 15 1.700256e-05 -3.473504e-07 1.117760e-07 1.700648e-05 4.321621e-05 -8.828767e-07 2.841063e-07 4.322616e-05 > Transition dipole moment: 2 -> 16 -5.445113e-05 1.111931e-06 -3.580413e-07 5.446366e-05 -1.384010e-04 2.826248e-06 -9.100504e-07 1.384328e-04 > Transition dipole moment: 2 -> 17 6.228283e-06 -1.329888e-07 4.001217e-08 6.229832e-06 1.583072e-05 -3.380238e-07 1.017008e-07 1.583466e-05 > Transition dipole moment: 2 -> 18 7.992268e-06 -1.721221e-07 5.110625e-08 7.994285e-06 2.031432e-05 -4.374908e-07 1.298992e-07 2.031945e-05 > Transition dipole moment: 2 -> 19 -4.811696e-04 9.825620e-06 -3.163946e-06 4.812803e-04 -1.223011e-03 2.497424e-05 -8.041950e-06 1.223293e-03 > Transition dipole moment: 2 -> 20 -1.518141e-04 3.100113e-06 -9.982538e-07 1.518490e-04 -3.858729e-04 7.879703e-06 -2.537309e-06 3.859617e-04 > Transition dipole moment: 2 -> 21 -2.128060e-05 4.344614e-07 -1.399466e-07 2.128549e-05 -5.408990e-05 1.104291e-06 -3.557088e-07 5.410234e-05 > Transition dipole moment: 2 -> 22 -3.499060e-06 7.627237e-08 -2.222590e-08 3.499962e-06 -8.893726e-06 1.938651e-07 -5.649262e-08 8.896018e-06 > Transition dipole moment: 2 -> 23 -2.038440e-06 4.162289e-08 -1.340425e-08 2.038909e-06 -5.181199e-06 1.057949e-07 -3.407022e-08 5.182391e-06 > Transition dipole moment: 2 -> 24 -1.406605e-06 3.023120e-08 -9.004473e-09 1.406959e-06 -3.575235e-06 7.684006e-08 -2.288709e-08 3.576133e-06 > Transition dipole moment: 2 -> 25 -2.910316e-07 5.943136e-09 -1.913657e-09 2.910986e-07 -7.397288e-07 1.510595e-08 -4.864033e-09 7.398990e-07 > Transition dipole moment: 2 -> 26 1.126049e-06 -2.328930e-08 7.356485e-09 1.126314e-06 2.862131e-06 -5.919552e-08 1.869832e-08 2.862804e-06 > Transition dipole moment: 2 -> 27 8.625021e-06 -1.768450e-07 5.659731e-08 8.627019e-06 2.192262e-05 -4.494952e-07 1.438560e-07 2.192770e-05 > Transition dipole moment: 2 -> 28 -1.955943e-06 4.014699e-08 -1.282792e-08 1.956397e-06 -4.971511e-06 1.020435e-07 -3.260532e-08 4.972665e-06 > Transition dipole moment: 2 -> 29 4.839431e-07 -1.014595e-08 3.139390e-09 4.840596e-07 1.230061e-06 -2.578845e-08 7.979535e-09 1.230357e-06 > Transition dipole moment: 2 -> 30 1.591532e-05 -3.287093e-07 1.040490e-07 1.591906e-05 4.045273e-05 -8.354959e-07 2.644663e-07 4.046222e-05 > Transition dipole moment: 2 -> 31 1.323587e-04 -2.702773e-06 8.703336e-07 1.323892e-04 3.364223e-04 -6.869765e-06 2.212168e-06 3.364997e-04 > Transition dipole moment: 2 -> 32 4.288346e-05 -8.752514e-07 2.820531e-07 4.289332e-05 1.089989e-04 -2.224668e-06 7.169077e-07 1.090240e-04 > Transition dipole moment: 2 -> 33 1.389325e-04 -2.837092e-06 9.135468e-07 1.389645e-04 3.531313e-04 -7.211171e-06 2.322005e-06 3.532125e-04 > Transition dipole moment: 2 -> 34 4.359160e-05 -8.898905e-07 2.866805e-07 4.360162e-05 1.107988e-04 -2.261877e-06 7.286692e-07 1.108243e-04 > Transition dipole moment: 2 -> 35 -1.655609e-05 3.390114e-07 -1.087140e-07 1.655992e-05 -4.208140e-05 8.616813e-07 -2.763234e-07 4.209112e-05 > Transition dipole moment: 2 -> 36 -8.163278e-10 2.399858e-10 3.087177e-11 8.514325e-10 -2.074899e-09 6.099831e-10 7.846824e-11 2.164126e-09 > Transition dipole moment: 2 -> 37 -1.447353e-05 2.947484e-07 -9.530183e-08 1.447685e-05 -3.678805e-05 7.491758e-07 -2.422331e-07 3.679648e-05 > Transition dipole moment: 2 -> 38 -1.988095e-05 4.066270e-07 -1.306220e-07 1.988554e-05 -5.053236e-05 1.033543e-06 -3.320080e-07 5.054401e-05 > Transition dipole moment: 2 -> 39 4.314142e-06 -9.002686e-08 2.805444e-08 4.315172e-06 1.096546e-05 -2.288255e-07 7.130728e-08 1.096808e-05 > Transition dipole moment: 2 -> 40 -5.695291e-06 1.166415e-07 -3.739405e-08 5.696608e-06 -1.447599e-05 2.964733e-07 -9.504622e-08 1.447934e-05 > Transition dipole moment: 2 -> 41 3.170786e-06 -6.608332e-08 2.063297e-08 3.171542e-06 8.059336e-06 -1.679671e-07 5.244378e-08 8.061257e-06 > Transition dipole moment: 2 -> 42 1.035185e-05 -2.153209e-07 6.743061e-08 1.035431e-05 2.631178e-05 -5.472913e-07 1.713916e-07 2.631803e-05 > Transition dipole moment: 2 -> 43 2.583958e-06 -5.259812e-08 1.701800e-08 2.584550e-06 6.567768e-06 -1.336911e-07 4.325546e-08 6.569271e-06 > Transition dipole moment: 2 -> 44 -2.421118e-07 4.969282e-09 -1.587910e-09 2.421680e-07 -6.153870e-07 1.263066e-08 -4.036065e-09 6.155298e-07 > Transition dipole moment: 2 -> 45 7.761024e-08 -1.613036e-09 5.057502e-10 7.762865e-08 1.972656e-07 -4.099929e-09 1.285489e-09 1.973124e-07 > Transition dipole moment: 2 -> 46 4.774694e-06 -9.927938e-08 3.110749e-08 4.775827e-06 1.213606e-05 -2.523431e-07 7.906737e-08 1.213894e-05 > Transition dipole moment: 2 -> 47 -2.943495e-06 6.076776e-08 -1.924782e-08 2.944185e-06 -7.481619e-06 1.544563e-07 -4.892308e-08 7.483373e-06 > Transition dipole moment: 2 -> 48 -1.387309e-06 2.827452e-08 -9.131176e-09 1.387627e-06 -3.526189e-06 7.186667e-08 -2.320914e-08 3.526998e-06 > Transition dipole moment: 2 -> 49 5.722773e-07 -1.181803e-08 3.741611e-09 5.724115e-07 1.454584e-06 -3.003845e-08 9.510229e-09 1.454925e-06 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 3 -> 6 7.787649e-02 -9.581102e-04 3.368421e-04 7.788312e-02 1.979423e-01 -2.435274e-03 8.561673e-04 1.979592e-01 > Transition dipole moment: 3 -> 7 -4.454871e-03 2.224203e-04 -5.021343e-05 4.460702e-03 -1.132315e-02 5.653361e-04 -1.276298e-04 1.133798e-02 > Transition dipole moment: 3 -> 8 -2.712641e-03 3.695798e-05 -1.235172e-05 2.712921e-03 -6.894847e-03 9.393783e-05 -3.139494e-05 6.895558e-03 > Transition dipole moment: 3 -> 9 -1.593120e-02 2.100228e-04 -7.307667e-05 1.593275e-02 -4.049307e-02 5.338248e-04 -1.857424e-04 4.049701e-02 > Transition dipole moment: 3 -> 10 1.534313e-03 -1.964623e-05 6.780993e-06 1.534454e-03 3.899837e-03 -4.993574e-05 1.723557e-05 3.900194e-03 > Transition dipole moment: 3 -> 11 1.105715e-03 -2.555063e-05 7.007445e-06 1.106033e-03 2.810448e-03 -6.494324e-05 1.781115e-05 2.811255e-03 > Transition dipole moment: 3 -> 12 1.522199e-02 -1.906003e-04 6.704162e-05 1.522333e-02 3.869045e-02 -4.844577e-04 1.704028e-04 3.869385e-02 > Transition dipole moment: 3 -> 13 2.189040e-02 -2.860198e-04 9.845762e-05 2.189249e-02 5.563985e-02 -7.269899e-04 2.502543e-04 5.564516e-02 > Transition dipole moment: 3 -> 14 1.030879e-02 -1.265232e-04 4.492164e-05 1.030966e-02 2.620233e-02 -3.215900e-04 1.141794e-04 2.620456e-02 > Transition dipole moment: 3 -> 15 9.491179e-05 -1.257236e-06 4.255787e-07 9.492107e-05 2.412418e-04 -3.195577e-06 1.081713e-06 2.412653e-04 > Transition dipole moment: 3 -> 16 -6.479999e-05 6.831561e-07 -2.476535e-07 6.480406e-05 -1.647052e-04 1.736410e-06 -6.294725e-07 1.647155e-04 > Transition dipole moment: 3 -> 17 5.543165e-03 -7.371676e-05 2.515643e-05 5.543712e-03 1.408932e-02 -1.873694e-04 6.394129e-05 1.409071e-02 > Transition dipole moment: 3 -> 18 5.532926e-03 -7.591095e-05 2.553695e-05 5.533505e-03 1.406330e-02 -1.929464e-04 6.490848e-05 1.406477e-02 > Transition dipole moment: 3 -> 19 2.225625e-04 -4.073371e-06 1.335314e-06 2.226038e-04 5.656975e-04 -1.035348e-05 3.394029e-06 5.658024e-04 > Transition dipole moment: 3 -> 20 6.520642e-05 -1.202627e-06 3.956347e-07 6.521871e-05 1.657382e-04 -3.056774e-06 1.005603e-06 1.657695e-04 > Transition dipole moment: 3 -> 21 -3.227991e-04 3.913386e-06 -1.390102e-06 3.228258e-04 -8.204735e-04 9.946838e-06 -3.533288e-06 8.205414e-04 > Transition dipole moment: 3 -> 22 -2.453485e-04 6.666459e-06 -1.736951e-06 2.454452e-04 -6.236138e-04 1.694445e-05 -4.414890e-06 6.238596e-04 > Transition dipole moment: 3 -> 23 9.555251e-03 -1.196257e-04 4.200177e-05 9.556092e-03 2.428703e-02 -3.040583e-04 1.067579e-04 2.428917e-02 > Transition dipole moment: 3 -> 24 -7.136258e-05 2.017087e-06 -5.194346e-07 7.139297e-05 -1.813856e-04 5.126926e-06 -1.320271e-06 1.814629e-04 > Transition dipole moment: 3 -> 25 3.009075e-03 -3.767003e-05 1.322652e-05 3.009340e-03 7.648308e-03 -9.574769e-05 3.361846e-05 7.648982e-03 > Transition dipole moment: 3 -> 26 -3.514770e-05 2.223861e-07 -1.148591e-07 3.514859e-05 -8.933656e-05 5.652491e-07 -2.919427e-07 8.933883e-05 > Transition dipole moment: 3 -> 27 2.303420e-04 -3.398557e-06 1.104757e-06 2.303698e-04 5.854712e-04 -8.638271e-06 2.808013e-06 5.855416e-04 > Transition dipole moment: 3 -> 28 -2.038153e-05 4.040085e-07 -1.163991e-07 2.038587e-05 -5.180469e-05 1.026887e-06 -2.958570e-07 5.181571e-05 > Transition dipole moment: 3 -> 29 -4.622986e-06 -1.380034e-07 1.548604e-08 4.625071e-06 -1.175046e-05 -3.507697e-07 3.936160e-08 1.175576e-05 > Transition dipole moment: 3 -> 30 1.804666e-03 -2.532619e-05 8.429900e-06 1.804863e-03 4.587004e-03 -6.437277e-05 2.142667e-05 4.587506e-03 > Transition dipole moment: 3 -> 31 1.090605e-04 -9.890281e-07 3.770906e-07 1.090656e-04 2.772042e-04 -2.513859e-06 9.584688e-07 2.772172e-04 > Transition dipole moment: 3 -> 32 -1.550877e-04 2.386055e-06 -7.740081e-07 1.551079e-04 -3.941936e-04 6.064748e-06 -1.967333e-06 3.942452e-04 > Transition dipole moment: 3 -> 33 -2.632931e-04 3.629657e-06 -1.253410e-06 2.633211e-04 -6.692244e-04 9.225671e-06 -3.185850e-06 6.692956e-04 > Transition dipole moment: 3 -> 34 -1.537513e-04 2.237470e-06 -7.441269e-07 1.537694e-04 -3.907969e-04 5.687082e-06 -1.891382e-06 3.908428e-04 > Transition dipole moment: 3 -> 35 1.018461e-05 5.245904e-07 -7.067890e-08 1.019836e-05 2.588670e-05 1.333376e-06 -1.796479e-07 2.592164e-05 > Transition dipole moment: 3 -> 36 -5.503067e-05 8.558808e-07 -2.725125e-07 5.503800e-05 -1.398740e-04 2.175432e-06 -6.926579e-07 1.398927e-04 > Transition dipole moment: 3 -> 37 7.410427e-04 -9.917633e-06 3.378415e-06 7.411167e-04 1.883543e-03 -2.520811e-05 8.587077e-06 1.883731e-03 > Transition dipole moment: 3 -> 38 1.121593e-04 -9.695471e-07 4.182891e-07 1.121643e-04 2.850806e-04 -2.464343e-06 1.063185e-06 2.850932e-04 > Transition dipole moment: 3 -> 39 8.038521e-04 -1.149529e-05 3.794924e-06 8.039432e-04 2.043189e-03 -2.921811e-05 9.645736e-06 2.043420e-03 > Transition dipole moment: 3 -> 40 5.534966e-06 1.712449e-07 -1.835881e-08 5.537645e-06 1.406848e-05 4.352613e-07 -4.666346e-08 1.407529e-05 > Transition dipole moment: 3 -> 41 4.781157e-04 -6.975027e-06 2.282280e-06 4.781720e-04 1.215249e-03 -1.772875e-05 5.800979e-06 1.215392e-03 > Transition dipole moment: 3 -> 42 1.322701e-03 -1.947159e-05 6.345651e-06 1.322859e-03 3.361971e-03 -4.949187e-05 1.612904e-05 3.362374e-03 > Transition dipole moment: 3 -> 43 -6.447546e-05 9.389517e-07 -3.082267e-07 6.448303e-05 -1.638803e-04 2.386578e-06 -7.834342e-07 1.638996e-04 > Transition dipole moment: 3 -> 44 6.337622e-06 -6.107639e-08 2.456815e-08 6.337964e-06 1.610863e-05 -1.552407e-07 6.244602e-08 1.610950e-05 > Transition dipole moment: 3 -> 45 7.169722e-05 -9.184357e-07 3.189553e-07 7.170381e-05 1.822362e-04 -2.334431e-06 8.107036e-07 1.822530e-04 > Transition dipole moment: 3 -> 46 4.484681e-04 -6.931429e-06 2.211641e-06 4.485271e-04 1.139893e-03 -1.761794e-05 5.621433e-06 1.140043e-03 > Transition dipole moment: 3 -> 47 -1.418234e-04 2.261612e-06 -7.118180e-07 1.418432e-04 -3.604792e-04 5.748446e-06 -1.809261e-06 3.605296e-04 > Transition dipole moment: 3 -> 48 5.447761e-05 -7.266172e-07 2.479907e-07 5.448302e-05 1.384683e-04 -1.846877e-06 6.303297e-07 1.384820e-04 > Transition dipole moment: 3 -> 49 2.290800e-05 -3.839196e-07 1.183660e-07 2.291152e-05 5.822635e-05 -9.758266e-07 3.008564e-07 5.823530e-05 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 > Transition dipole moment: 4 -> 6 -1.617256e-02 3.672224e-04 -1.094116e-04 1.617710e-02 -4.110655e-02 9.333865e-04 -2.780965e-04 4.111809e-02 > Transition dipole moment: 4 -> 7 3.967575e-01 -8.938473e-03 2.471509e-03 3.968658e-01 1.008457e+00 -2.271934e-02 6.281952e-03 1.008733e+00 > Transition dipole moment: 4 -> 8 1.010163e-02 -2.270273e-04 6.328227e-05 1.010438e-02 2.567578e-02 -5.770459e-04 1.608475e-04 2.568277e-02 > Transition dipole moment: 4 -> 9 -3.588846e-03 8.070588e-05 -2.067355e-05 3.589813e-03 -9.121939e-03 2.051339e-04 -5.254693e-05 9.124396e-03 > Transition dipole moment: 4 -> 10 -2.097183e-03 4.811031e-05 -1.315406e-05 2.097776e-03 -5.330508e-03 1.222842e-04 -3.343429e-05 5.332015e-03 > Transition dipole moment: 4 -> 11 -2.796480e-02 6.302683e-04 -1.742651e-04 2.797245e-02 -7.107945e-02 1.601982e-03 -4.429378e-04 7.109888e-02 > Transition dipole moment: 4 -> 12 3.712818e-03 -7.807294e-05 2.196317e-05 3.713703e-03 9.437043e-03 -1.984417e-04 5.582481e-05 9.439294e-03 > Transition dipole moment: 4 -> 13 -2.673842e-02 6.108609e-04 -1.681639e-04 2.674593e-02 -6.796231e-02 1.552654e-03 -4.274300e-04 6.798139e-02 > Transition dipole moment: 4 -> 14 8.323947e-03 -1.836077e-04 5.106909e-05 8.326129e-03 2.115737e-02 -4.666844e-04 1.298047e-04 2.116291e-02 > Transition dipole moment: 4 -> 15 -2.694582e-04 6.103746e-06 -1.686029e-06 2.695326e-04 -6.848945e-04 1.551418e-05 -4.285460e-06 6.850836e-04 > Transition dipole moment: 4 -> 16 3.550996e-05 -7.552341e-07 2.339958e-07 3.551876e-05 9.025734e-05 -1.919614e-06 5.947582e-07 9.027971e-05 > Transition dipole moment: 4 -> 17 -1.016007e-02 2.311070e-04 -6.368618e-05 1.016290e-02 -2.582434e-02 5.874155e-04 -1.618742e-04 2.583152e-02 > Transition dipole moment: 4 -> 18 -1.572535e-02 3.564342e-04 -9.835078e-05 1.572970e-02 -3.996987e-02 9.059657e-04 -2.499828e-04 3.998092e-02 > Transition dipole moment: 4 -> 19 4.340846e-06 -4.425670e-07 -2.059633e-08 4.363397e-06 1.103333e-05 -1.124893e-06 -5.235066e-08 1.109065e-05 > Transition dipole moment: 4 -> 20 4.848258e-05 -1.202156e-06 2.873775e-07 4.849833e-05 1.232304e-04 -3.055576e-06 7.304409e-07 1.232705e-04 > Transition dipole moment: 4 -> 21 -2.025554e-04 5.109836e-06 -1.171831e-06 2.026232e-04 -5.148445e-04 1.298791e-05 -2.978498e-06 5.150169e-04 > Transition dipole moment: 4 -> 22 8.609962e-03 -1.940120e-04 5.364684e-05 8.612315e-03 2.188435e-02 -4.931295e-04 1.363567e-04 2.189033e-02 > Transition dipole moment: 4 -> 23 3.781885e-04 -4.669156e-06 1.654176e-06 3.782209e-04 9.612594e-04 -1.186781e-05 4.204497e-06 9.613419e-04 > Transition dipole moment: 4 -> 24 2.693332e-03 -6.068267e-05 1.678169e-05 2.694067e-03 6.845768e-03 -1.542400e-04 4.265481e-05 6.847638e-03 > Transition dipole moment: 4 -> 25 1.211884e-04 -1.526442e-06 5.330768e-07 1.211992e-04 3.080303e-04 -3.879830e-06 1.354946e-06 3.080577e-04 > Transition dipole moment: 4 -> 26 -5.285403e-04 1.187406e-05 -3.291063e-06 5.286839e-04 -1.343416e-03 3.018085e-05 -8.365049e-06 1.343781e-03 > Transition dipole moment: 4 -> 27 -1.277494e-03 2.887257e-05 -7.973421e-06 1.277845e-03 -3.247065e-03 7.338678e-05 -2.026642e-05 3.247958e-03 > Transition dipole moment: 4 -> 28 3.687016e-04 -8.348862e-06 2.294506e-06 3.688033e-04 9.371462e-04 -2.122070e-05 5.832053e-06 9.374046e-04 > Transition dipole moment: 4 -> 29 -4.717852e-04 1.062648e-05 -2.938001e-06 4.719140e-04 -1.199159e-03 2.700983e-05 -7.467655e-06 1.199486e-03 > Transition dipole moment: 4 -> 30 -6.570739e-03 1.488055e-04 -4.105093e-05 6.572552e-03 -1.670116e-02 3.782260e-04 -1.043411e-04 1.670576e-02 > Transition dipole moment: 4 -> 31 2.090356e-05 9.833435e-07 2.557962e-07 2.092824e-05 5.313156e-05 2.499410e-06 6.501693e-07 5.319428e-05 > Transition dipole moment: 4 -> 32 7.705855e-04 -1.695306e-05 4.855142e-06 7.707872e-04 1.958633e-03 -4.309040e-05 1.234054e-05 1.959146e-03 > Transition dipole moment: 4 -> 33 -1.007302e-04 2.303799e-06 -5.975252e-07 1.007583e-04 -2.560307e-04 5.855675e-06 -1.518758e-06 2.561021e-04 > Transition dipole moment: 4 -> 34 4.629833e-04 -1.044110e-05 2.898748e-06 4.631101e-04 1.176787e-03 -2.653864e-05 7.367885e-06 1.177109e-03 > Transition dipole moment: 4 -> 35 1.665361e-03 -3.750861e-05 1.037210e-05 1.665816e-03 4.232926e-03 -9.533739e-05 2.636325e-05 4.234082e-03 > Transition dipole moment: 4 -> 36 3.963319e-04 -8.921459e-06 2.475270e-06 3.964401e-04 1.007376e-03 -2.267609e-05 6.291510e-06 1.007650e-03 > Transition dipole moment: 4 -> 37 -1.410491e-03 3.205683e-05 -8.840422e-06 1.410883e-03 -3.585112e-03 8.148036e-05 -2.247012e-05 3.586108e-03 > Transition dipole moment: 4 -> 38 1.170720e-03 -2.634123e-05 7.282369e-06 1.171039e-03 2.975673e-03 -6.695273e-05 1.850994e-05 2.976484e-03 > Transition dipole moment: 4 -> 39 -3.420238e-03 7.735199e-05 -2.136291e-05 3.421179e-03 -8.693379e-03 1.966092e-04 -5.429912e-05 8.695772e-03 > Transition dipole moment: 4 -> 40 6.218594e-04 -1.435077e-05 3.839436e-06 6.220368e-04 1.580609e-03 -3.647602e-05 9.758874e-06 1.581060e-03 > Transition dipole moment: 4 -> 41 -2.367184e-03 5.348328e-05 -1.478183e-05 2.367834e-03 -6.016782e-03 1.359410e-04 -3.757168e-05 6.018435e-03 > Transition dipole moment: 4 -> 42 -6.979510e-03 1.577133e-04 -4.357164e-05 6.981427e-03 -1.774015e-02 4.008673e-04 -1.107481e-04 1.774502e-02 > Transition dipole moment: 4 -> 43 2.961580e-04 -6.694592e-06 1.849489e-06 2.962394e-04 7.527587e-04 -1.701596e-05 4.700934e-06 7.529657e-04 > Transition dipole moment: 4 -> 44 4.581104e-05 -1.040956e-06 2.837445e-07 4.582374e-05 1.164401e-04 -2.645846e-06 7.212066e-07 1.164724e-04 > Transition dipole moment: 4 -> 45 -4.752019e-05 1.097352e-06 -3.014252e-07 4.753382e-05 -1.207843e-04 2.789192e-06 -7.661466e-07 1.208189e-04 > Transition dipole moment: 4 -> 46 -3.162521e-03 7.140493e-05 -1.973156e-05 3.163389e-03 -8.038328e-03 1.814933e-04 -5.015264e-05 8.040533e-03 > Transition dipole moment: 4 -> 47 1.176150e-03 -2.656010e-05 7.335012e-06 1.176473e-03 2.989476e-03 -6.750906e-05 1.864375e-05 2.990296e-03 > Transition dipole moment: 4 -> 48 -9.162908e-05 1.945316e-06 -5.882829e-07 9.165161e-05 -2.328979e-04 4.944502e-06 -1.495266e-06 2.329552e-04 > Transition dipole moment: 4 -> 49 -2.350635e-04 5.304070e-06 -1.465759e-06 2.351279e-04 -5.974720e-04 1.348160e-05 -3.725587e-06 5.976357e-04 > Transition dipole moment: 5 -> 6 -2.018345e-03 3.747546e-05 -1.056324e-05 2.018721e-03 -5.130123e-03 9.525313e-05 -2.684909e-05 5.131077e-03 > Transition dipole moment: 5 -> 7 7.879402e-03 -1.794532e-04 4.941893e-05 7.881601e-03 2.002745e-02 -4.561247e-04 1.256104e-04 2.003303e-02 > Transition dipole moment: 5 -> 8 2.657803e-04 -5.866353e-06 1.601356e-06 2.658498e-04 6.755462e-04 -1.491078e-05 4.070242e-06 6.757230e-04 > Transition dipole moment: 5 -> 9 2.567999e-04 -3.424529e-05 -8.589194e-06 2.592156e-04 6.527204e-04 -8.704285e-05 -2.183156e-05 6.588604e-04 > Transition dipole moment: 5 -> 10 -6.345122e-05 -2.857238e-07 -8.218584e-07 6.345719e-05 -1.612770e-04 -7.262377e-07 -2.088956e-06 1.612921e-04 > Transition dipole moment: 5 -> 11 -5.692356e-04 1.278782e-05 -3.565774e-06 5.693904e-04 -1.446853e-03 3.250340e-05 -9.063296e-06 1.447246e-03 > Transition dipole moment: 5 -> 12 -1.745938e-04 1.380650e-06 -7.153932e-07 1.746007e-04 -4.437733e-04 3.509263e-06 -1.818349e-06 4.437909e-04 > Transition dipole moment: 5 -> 13 -8.854460e-04 1.547659e-05 -5.308682e-06 8.855971e-04 -2.250580e-03 3.933757e-05 -1.349333e-05 2.250964e-03 > Transition dipole moment: 5 -> 14 -1.856117e-06 -2.357069e-06 4.863346e-08 3.000552e-06 -4.717780e-06 -5.991073e-06 1.236140e-07 7.626643e-06 > Transition dipole moment: 5 -> 15 -7.279794e-06 1.637446e-07 -3.875224e-08 7.281739e-06 -1.850340e-05 4.161973e-07 -9.849840e-08 1.850834e-05 > Transition dipole moment: 5 -> 16 3.913678e-06 -2.557067e-07 -3.166690e-08 3.922151e-06 9.947580e-06 -6.499418e-07 -8.048926e-08 9.969115e-06 > Transition dipole moment: 5 -> 17 -2.899253e-04 5.015626e-06 -1.885075e-06 2.899748e-04 -7.369167e-04 1.274845e-05 -4.791385e-06 7.370426e-04 > Transition dipole moment: 5 -> 18 -3.993318e-04 7.465204e-06 -2.592369e-06 3.994100e-04 -1.015001e-03 1.897466e-05 -6.589146e-06 1.015199e-03 > Transition dipole moment: 5 -> 19 3.550679e-06 -4.715425e-07 -1.174492e-07 3.583778e-06 9.024927e-06 -1.198542e-06 -2.985261e-07 9.109057e-06 > Transition dipole moment: 5 -> 20 2.126885e-06 -1.681013e-07 -2.989776e-08 2.133727e-06 5.406004e-06 -4.272708e-07 -7.599255e-08 5.423395e-06 > Transition dipole moment: 5 -> 21 9.426482e-06 -9.810750e-07 -1.788507e-07 9.479085e-06 2.395973e-05 -2.493644e-06 -4.545933e-07 2.409344e-05 > Transition dipole moment: 5 -> 22 1.738196e-04 -3.945009e-06 1.083414e-06 1.738677e-04 4.418053e-04 -1.002721e-05 2.753763e-06 4.419277e-04 > Transition dipole moment: 5 -> 23 -1.515025e-04 1.870280e-06 -6.731547e-07 1.515155e-04 -3.850810e-04 4.753779e-06 -1.710989e-06 3.851141e-04 > Transition dipole moment: 5 -> 24 5.435115e-05 -1.241617e-06 3.368802e-07 5.436638e-05 1.381469e-04 -3.155875e-06 8.562643e-07 1.381856e-04 > Transition dipole moment: 5 -> 25 -4.776732e-05 5.982686e-07 -2.102519e-07 4.777152e-05 -1.214124e-04 1.520647e-06 -5.344072e-07 1.214231e-04 > Transition dipole moment: 5 -> 26 -9.939475e-06 2.255077e-07 -6.700766e-08 9.942259e-06 -2.526363e-05 5.731835e-07 -1.703165e-07 2.527071e-05 > Transition dipole moment: 5 -> 27 -2.896445e-05 5.799000e-07 -1.894148e-07 2.897087e-05 -7.362030e-05 1.473959e-06 -4.814445e-07 7.363663e-05 > Transition dipole moment: 5 -> 28 7.247271e-06 -1.243024e-07 5.529772e-08 7.248548e-06 1.842073e-05 -3.159453e-07 1.405528e-07 1.842397e-05 > Transition dipole moment: 5 -> 29 -9.089228e-06 1.723914e-07 -6.904383e-08 9.091125e-06 -2.310252e-05 4.381753e-07 -1.754920e-07 2.310734e-05 > Transition dipole moment: 5 -> 30 -1.576080e-04 2.840654e-06 -1.084933e-06 1.576373e-04 -4.005996e-04 7.220223e-06 -2.757625e-06 4.006741e-04 > Transition dipole moment: 5 -> 31 7.143676e-06 -4.042455e-07 5.928329e-08 7.155351e-06 1.815742e-05 -1.027490e-06 1.506831e-07 1.818709e-05 > Transition dipole moment: 5 -> 32 2.042710e-05 -4.639852e-07 1.442572e-07 2.043288e-05 5.192053e-05 -1.179333e-06 3.666654e-07 5.193521e-05 > Transition dipole moment: 5 -> 33 -3.400099e-06 1.407522e-06 4.014643e-07 3.701752e-06 -8.642193e-06 3.577566e-06 1.020421e-06 9.408917e-06 > Transition dipole moment: 5 -> 34 9.740910e-06 2.520736e-07 2.071023e-07 9.746371e-06 2.475893e-05 6.407074e-07 5.264017e-07 2.477281e-05 > Transition dipole moment: 5 -> 35 3.266195e-05 -6.696890e-07 2.312430e-07 3.266963e-05 8.301842e-05 -1.702180e-06 5.877612e-07 8.303794e-05 > Transition dipole moment: 5 -> 36 8.911634e-06 -1.915180e-07 5.707082e-08 8.913875e-06 2.265112e-05 -4.867903e-07 1.450596e-07 2.265681e-05 > Transition dipole moment: 5 -> 37 -3.970234e-05 7.213817e-07 -2.494264e-07 3.970967e-05 -1.009133e-04 1.833570e-06 -6.339787e-07 1.009319e-04 > Transition dipole moment: 5 -> 38 2.127304e-05 -4.547112e-07 1.523747e-07 2.127844e-05 5.407067e-05 -1.155761e-06 3.872980e-07 5.408441e-05 > Transition dipole moment: 5 -> 39 -8.019981e-05 1.496380e-06 -5.479661e-07 8.021565e-05 -2.038476e-04 3.803419e-06 -1.392791e-06 2.038879e-04 > Transition dipole moment: 5 -> 40 8.881033e-06 5.338076e-08 1.199104e-07 8.882003e-06 2.257334e-05 1.356804e-07 3.047819e-07 2.257580e-05 > Transition dipole moment: 5 -> 41 -5.445116e-05 1.050887e-06 -3.675369e-07 5.446254e-05 -1.384011e-04 2.671090e-06 -9.341858e-07 1.384300e-04 > Transition dipole moment: 5 -> 42 -1.585885e-04 3.031551e-06 -1.082616e-06 1.586211e-04 -4.030918e-04 7.705435e-06 -2.751736e-06 4.031748e-04 > Transition dipole moment: 5 -> 43 6.802266e-06 -1.242929e-07 4.775211e-08 6.803569e-06 1.728964e-05 -3.159212e-07 1.213738e-07 1.729295e-05 > Transition dipole moment: 5 -> 44 6.919557e-07 -9.650640e-09 6.218072e-09 6.920510e-07 1.758776e-06 -2.452948e-08 1.580477e-08 1.759018e-06 > Transition dipole moment: 5 -> 45 -2.139447e-06 3.564022e-08 -1.189845e-08 2.139776e-06 -5.437932e-06 9.058842e-08 -3.024284e-08 5.438770e-06 > Transition dipole moment: 5 -> 46 -6.928932e-05 1.329043e-06 -4.822073e-07 6.930374e-05 -1.761159e-04 3.378092e-06 -1.225649e-06 1.761526e-04 > Transition dipole moment: 5 -> 47 2.527822e-05 -4.898829e-07 1.752468e-07 2.528357e-05 6.425083e-05 -1.245158e-06 4.454331e-07 6.426444e-05 > Transition dipole moment: 5 -> 48 -3.997054e-06 1.690203e-07 -3.412699e-09 4.000628e-06 -1.015950e-05 4.296067e-07 -8.674217e-09 1.016858e-05 > Transition dipole moment: 5 -> 49 -4.976382e-06 9.720304e-08 -3.478596e-08 4.977453e-06 -1.264870e-05 2.470655e-07 -8.841710e-08 1.265143e-05 > Transition dipole moment: 6 -> 7 4.625819e-03 -4.103602e-04 -2.575379e-05 4.644057e-03 1.175766e-02 -1.043032e-03 -6.545962e-05 1.180402e-02 > Transition dipole moment: 6 -> 8 -1.801024e-02 9.380025e-04 -4.364233e-05 1.803470e-02 -4.577748e-02 2.384165e-03 -1.109278e-04 4.583966e-02 > Transition dipole moment: 6 -> 9 3.710749e-02 -1.181351e-02 -3.608759e-03 3.910944e-02 9.431786e-02 -3.002695e-02 -9.172551e-03 9.940630e-02 > Transition dipole moment: 6 -> 10 1.761190e-03 -4.206561e-04 -1.710113e-04 1.818787e-03 4.476498e-03 -1.069201e-03 -4.346674e-04 4.622896e-03 > Transition dipole moment: 6 -> 11 4.436798e-04 7.983252e-05 -8.324727e-07 4.508056e-04 1.127722e-03 2.029141e-04 -2.115935e-06 1.145834e-03 > Transition dipole moment: 6 -> 12 3.389552e-04 -3.085839e-04 -4.668816e-05 4.607542e-04 8.615383e-04 -7.843422e-04 -1.186695e-04 1.171121e-03 > Transition dipole moment: 6 -> 13 1.703059e-03 9.943517e-04 -1.145076e-04 1.975413e-03 4.328744e-03 2.527390e-03 -2.910495e-04 5.020999e-03 > Transition dipole moment: 6 -> 14 8.027012e-04 -7.182272e-04 -1.144269e-04 1.083177e-03 2.040263e-03 -1.825552e-03 -2.908443e-04 2.753163e-03 > Transition dipole moment: 6 -> 15 1.904003e-04 1.588639e-05 3.034533e-06 1.910860e-04 4.839493e-04 4.037918e-05 7.713015e-06 4.856922e-04 > Transition dipole moment: 6 -> 16 -9.303379e-04 -2.013553e-05 -2.479616e-05 9.308860e-04 -2.364683e-03 -5.117941e-05 -6.302557e-05 2.366077e-03 > Transition dipole moment: 6 -> 17 5.418757e-04 5.334278e-04 -6.645589e-05 7.632764e-04 1.377311e-03 1.355838e-03 -1.689141e-04 1.940055e-03 > Transition dipole moment: 6 -> 18 7.381755e-04 5.808854e-04 -7.098983e-05 9.420034e-04 1.876255e-03 1.476464e-03 -1.804382e-04 2.394334e-03 > Transition dipole moment: 6 -> 19 -1.171798e-03 -2.389749e-04 -7.657242e-05 1.198367e-03 -2.978414e-03 -6.074138e-04 -1.946277e-04 3.045945e-03 > Transition dipole moment: 6 -> 20 -3.784652e-04 -7.490711e-05 -2.382219e-05 3.865417e-04 -9.619627e-04 -1.903949e-04 -6.054998e-05 9.824911e-04 > Transition dipole moment: 6 -> 21 -4.669133e-03 2.564663e-05 -9.803553e-05 4.670232e-03 -1.186775e-02 6.518725e-05 -2.491815e-04 1.187055e-02 > Transition dipole moment: 6 -> 22 -1.581122e-04 5.889888e-06 -2.126255e-06 1.582362e-04 -4.018812e-04 1.497061e-05 -5.404403e-06 4.021963e-04 > Transition dipole moment: 6 -> 23 5.318791e-04 -1.412162e-05 -4.764567e-07 5.320668e-04 1.351902e-03 -3.589358e-05 -1.211032e-06 1.352379e-03 > Transition dipole moment: 6 -> 24 -8.530277e-05 2.011670e-06 -1.530014e-06 8.534020e-05 -2.168181e-04 5.113155e-06 -3.888908e-06 2.169132e-04 > Transition dipole moment: 6 -> 25 2.312904e-04 -2.531486e-06 8.726296e-07 2.313059e-04 5.878817e-04 -6.434397e-06 2.218004e-06 5.879211e-04 > Transition dipole moment: 6 -> 26 1.338647e-04 2.047012e-05 -2.421543e-07 1.354210e-04 3.402503e-04 5.202988e-05 -6.154949e-07 3.442059e-04 > Transition dipole moment: 6 -> 27 8.061482e-05 3.998998e-05 -3.529476e-06 9.005779e-05 2.049025e-04 1.016444e-04 -8.971035e-06 2.289041e-04 > Transition dipole moment: 6 -> 28 2.321256e-04 -2.086469e-05 3.884866e-06 2.330939e-04 5.900047e-04 -5.303278e-05 9.874346e-06 5.924656e-04 > Transition dipole moment: 6 -> 29 1.309781e-05 2.410335e-05 -3.580025e-06 2.766479e-05 3.329131e-05 6.126462e-05 -9.099517e-06 7.031690e-05 > Transition dipole moment: 6 -> 30 -8.442079e-05 3.498446e-04 -4.420060e-05 3.625904e-04 -2.145763e-04 8.892164e-04 -1.123467e-04 9.216131e-04 > Transition dipole moment: 6 -> 31 -9.741212e-03 6.377350e-04 -6.844187e-06 9.762067e-03 -2.475970e-02 1.620961e-03 -1.739619e-05 2.481270e-02 > Transition dipole moment: 6 -> 32 -3.269976e-03 1.752897e-04 2.696734e-06 3.274672e-03 -8.311452e-03 4.455421e-04 6.854416e-06 8.323388e-03 > Transition dipole moment: 6 -> 33 -1.382486e-03 6.012205e-04 1.718777e-04 1.517325e-03 -3.513929e-03 1.528150e-03 4.368696e-04 3.856656e-03 > Transition dipole moment: 6 -> 34 -5.058652e-04 1.607161e-04 5.853021e-05 5.339991e-04 -1.285781e-03 4.084997e-04 1.487690e-04 1.357291e-03 > Transition dipole moment: 6 -> 35 -1.096285e-04 -2.099432e-04 3.060973e-06 2.368627e-04 -2.786479e-04 -5.336226e-04 7.780218e-06 6.020451e-04 > Transition dipole moment: 6 -> 36 -2.102135e-04 -1.817668e-05 -1.850614e-07 2.109979e-04 -5.343094e-04 -4.620052e-05 -4.703793e-07 5.363033e-04 > Transition dipole moment: 6 -> 37 3.339954e-05 1.525320e-05 -7.736006e-06 3.752380e-05 8.489318e-05 3.876977e-05 -1.966297e-05 9.537599e-05 > Transition dipole moment: 6 -> 38 -1.062269e-04 -2.498553e-05 3.939247e-06 1.091968e-04 -2.700018e-04 -6.350689e-05 1.001257e-05 2.775506e-04 > Transition dipole moment: 6 -> 39 2.910859e-04 1.322066e-04 -1.995148e-05 3.203242e-04 7.398666e-04 3.360356e-04 -5.071161e-05 8.141832e-04 > Transition dipole moment: 6 -> 40 2.435784e-03 -1.126164e-04 2.793220e-05 2.438546e-03 6.191148e-03 -2.862423e-04 7.099658e-05 6.198168e-03 > Transition dipole moment: 6 -> 41 3.411309e-04 8.536692e-05 -1.081657e-05 3.518165e-04 8.670685e-04 2.169811e-04 -2.749298e-05 8.942284e-04 > Transition dipole moment: 6 -> 42 6.069822e-04 2.647070e-04 -3.595881e-05 6.631668e-04 1.542795e-03 6.728181e-04 -9.139819e-05 1.685602e-03 > Transition dipole moment: 6 -> 43 -4.748943e-06 -1.405321e-05 2.190400e-06 1.499477e-05 -1.207061e-05 -3.571971e-05 5.567442e-06 3.811291e-05 > Transition dipole moment: 6 -> 44 8.258504e-05 -2.380987e-06 8.013815e-07 8.262324e-05 2.099103e-04 -6.051867e-06 2.036909e-06 2.100074e-04 > Transition dipole moment: 6 -> 45 1.988784e-05 1.501777e-06 -1.034628e-07 1.994473e-05 5.054985e-05 3.817137e-06 -2.629762e-07 5.069445e-05 > Transition dipole moment: 6 -> 46 2.503569e-04 1.232602e-04 -1.749985e-05 2.796031e-04 6.363438e-04 3.132962e-04 -4.448018e-05 7.106802e-04 > Transition dipole moment: 6 -> 47 1.424139e-05 -5.006887e-05 6.070490e-06 5.240764e-05 3.619802e-05 -1.272624e-04 1.542965e-05 1.332070e-04 > Transition dipole moment: 6 -> 48 1.010348e-03 -3.141208e-05 9.696153e-06 1.010882e-03 2.568048e-03 -7.984156e-05 2.464517e-05 2.569407e-03 > Transition dipole moment: 6 -> 49 1.279477e-05 8.946768e-06 -1.218757e-06 1.566002e-05 3.252106e-05 2.274042e-05 -3.097771e-06 3.980380e-05 > Transition dipole moment: 7 -> 8 3.115386e-03 -5.506919e-05 2.225321e-05 3.115952e-03 7.918524e-03 -1.399720e-04 5.656204e-05 7.919963e-03 > Transition dipole moment: 7 -> 9 7.617004e-04 -1.904116e-04 -2.136647e-04 8.136932e-04 1.936050e-03 -4.839782e-04 -5.430817e-04 2.068202e-03 > Transition dipole moment: 7 -> 10 -2.774965e-04 -6.609102e-04 -3.079188e-05 7.174641e-04 -7.053260e-04 -1.679866e-03 -7.826516e-05 1.823612e-03 > Transition dipole moment: 7 -> 11 -9.936145e-03 -2.367393e-04 -7.479542e-05 9.939246e-03 -2.525517e-02 -6.017315e-04 -1.901110e-04 2.526305e-02 > Transition dipole moment: 7 -> 12 7.367177e-04 4.744873e-05 -2.801184e-05 7.387754e-04 1.872550e-03 1.206027e-04 -7.119900e-05 1.877780e-03 > Transition dipole moment: 7 -> 13 -5.829847e-03 -6.503071e-03 -2.362645e-04 8.736869e-03 -1.481800e-02 -1.652916e-02 -6.005247e-04 2.220691e-02 > Transition dipole moment: 7 -> 14 1.907076e-03 1.090761e-03 1.098431e-05 2.197002e-03 4.847304e-03 2.772438e-03 2.791934e-05 5.584223e-03 > Transition dipole moment: 7 -> 15 -4.696498e-05 -7.305739e-05 -2.250793e-06 8.688014e-05 -1.193731e-04 -1.856934e-04 -5.720946e-06 2.208273e-04 > Transition dipole moment: 7 -> 16 -9.581160e-06 -4.872321e-06 -1.264263e-06 1.082296e-05 -2.435288e-05 -1.238421e-05 -3.213436e-06 2.750923e-05 > Transition dipole moment: 7 -> 17 -1.559220e-03 -3.420647e-03 -1.096873e-04 3.760854e-03 -3.963142e-03 -8.694419e-03 -2.787974e-04 9.559139e-03 > Transition dipole moment: 7 -> 18 -3.380382e-03 -3.712075e-03 -1.305962e-04 5.022304e-03 -8.592076e-03 -9.435156e-03 -3.319425e-04 1.276543e-02 > Transition dipole moment: 7 -> 19 -2.521785e-05 -2.386470e-06 -3.697165e-06 2.559891e-05 -6.409739e-05 -6.065802e-06 -9.397257e-06 6.506594e-05 > Transition dipole moment: 7 -> 20 5.999457e-06 3.657892e-06 -9.278834e-07 7.087639e-06 1.524910e-05 9.297436e-06 -2.358445e-06 1.801498e-05 > Transition dipole moment: 7 -> 21 -1.919511e-04 -2.019521e-05 -6.027437e-06 1.931046e-04 -4.878910e-04 -5.133111e-05 -1.532022e-05 4.908230e-04 > Transition dipole moment: 7 -> 22 3.164907e-03 -9.852534e-05 1.890748e-05 3.166497e-03 8.044393e-03 -2.504265e-04 4.805804e-05 8.048434e-03 > Transition dipole moment: 7 -> 23 8.301219e-05 1.319429e-05 6.388204e-07 8.405665e-05 2.109960e-04 3.353654e-05 1.623720e-06 2.136507e-04 > Transition dipole moment: 7 -> 24 9.900126e-04 -3.238104e-05 5.836653e-06 9.905592e-04 2.516361e-03 -8.230442e-05 1.483530e-05 2.517751e-03 > Transition dipole moment: 7 -> 25 3.790032e-05 -1.058862e-05 -8.810462e-08 3.935176e-05 9.633303e-05 -2.691360e-05 -2.239397e-07 1.000222e-04 > Transition dipole moment: 7 -> 26 -1.019969e-04 -1.361753e-04 -4.536768e-06 1.701989e-04 -2.592503e-04 -3.461231e-04 -1.153132e-05 4.326025e-04 > Transition dipole moment: 7 -> 27 -3.117650e-04 -2.386442e-04 -9.002103e-06 3.927206e-04 -7.924277e-04 -6.065732e-04 -2.288107e-05 9.981965e-04 > Transition dipole moment: 7 -> 28 9.448449e-05 7.369234e-05 2.855837e-06 1.198584e-04 2.401557e-04 1.873073e-04 7.258815e-06 3.046497e-04 > Transition dipole moment: 7 -> 29 -6.916655e-05 -1.618311e-04 -5.176692e-06 1.760685e-04 -1.758039e-04 -4.113336e-04 -1.315784e-05 4.475215e-04 > Transition dipole moment: 7 -> 30 -1.062594e-03 -2.128468e-03 -6.894361e-05 2.379965e-03 -2.700845e-03 -5.410026e-03 -1.752372e-04 6.049269e-03 > Transition dipole moment: 7 -> 31 -3.302255e-04 3.538130e-05 5.779220e-07 3.321160e-04 -8.393497e-04 8.993031e-05 1.468932e-06 8.441550e-04 > Transition dipole moment: 7 -> 32 1.668448e-05 2.520289e-04 8.028953e-06 2.527081e-04 4.240773e-05 6.405937e-04 2.040757e-05 6.423202e-04 > Transition dipole moment: 7 -> 33 -1.288380e-04 3.592964e-05 9.949113e-06 1.341236e-04 -3.274736e-04 9.132405e-05 2.528813e-05 3.409084e-04 > Transition dipole moment: 7 -> 34 4.684811e-06 2.225317e-04 9.570039e-06 2.227867e-04 1.190761e-05 5.656193e-04 2.432462e-05 5.662674e-04 > Transition dipole moment: 7 -> 35 -4.605659e-05 1.038630e-03 2.872090e-05 1.040047e-03 -1.170642e-04 2.639935e-03 7.300127e-05 2.643537e-03 > Transition dipole moment: 7 -> 36 4.656232e-05 1.433951e-04 4.258055e-06 1.508255e-04 1.183496e-04 3.644741e-04 1.082290e-05 3.833603e-04 > Transition dipole moment: 7 -> 37 -3.921601e-04 -1.659466e-04 -6.643309e-06 4.258778e-04 -9.967717e-04 -4.217942e-04 -1.688561e-05 1.082474e-03 > Transition dipole moment: 7 -> 38 3.221339e-04 1.924894e-04 9.361236e-06 3.753798e-04 8.187828e-04 4.892593e-04 2.379389e-05 9.541206e-04 > Transition dipole moment: 7 -> 39 -6.459746e-04 -9.394368e-04 -3.174419e-05 1.140540e-03 -1.641904e-03 -2.387811e-03 -8.068569e-05 2.898965e-03 > Transition dipole moment: 7 -> 40 2.092805e-04 1.442380e-04 6.379995e-06 2.542511e-04 5.319380e-04 3.666166e-04 1.621633e-05 6.462420e-04 > Transition dipole moment: 7 -> 41 -4.582120e-04 -6.247605e-04 -2.120385e-05 7.750700e-04 -1.164659e-03 -1.587983e-03 -5.389482e-05 1.970032e-03 > Transition dipole moment: 7 -> 42 -1.367228e-03 -1.835450e-03 -6.260050e-05 2.289565e-03 -3.475148e-03 -4.665251e-03 -1.591146e-04 5.819496e-03 > Transition dipole moment: 7 -> 43 4.710855e-05 9.656662e-05 3.130058e-06 1.074901e-04 1.197380e-04 2.454479e-04 7.955816e-06 2.732127e-04 > Transition dipole moment: 7 -> 44 2.156589e-05 -4.110154e-06 5.718187e-08 2.195414e-05 5.481503e-05 -1.044697e-05 1.453418e-07 5.580186e-05 > Transition dipole moment: 7 -> 45 -8.779034e-06 -1.323541e-05 -4.403391e-07 1.588840e-05 -2.231408e-05 -3.364105e-05 -1.119231e-06 4.038430e-05 > Transition dipole moment: 7 -> 46 -6.028545e-04 -8.579036e-04 -2.903580e-05 1.048940e-03 -1.532304e-03 -2.180574e-03 -7.380165e-05 2.666140e-03 > Transition dipole moment: 7 -> 47 2.399444e-04 2.990339e-04 1.029798e-05 3.835370e-04 6.098780e-04 7.600686e-04 2.617487e-05 9.748541e-04 > Transition dipole moment: 7 -> 48 1.819840e-05 -3.328241e-05 -5.193800e-07 3.793640e-05 4.625572e-05 -8.459547e-05 -1.320133e-06 9.642473e-05 > Transition dipole moment: 7 -> 49 -4.750940e-05 -5.987129e-05 -2.072885e-06 7.645922e-05 -1.207569e-04 -1.521777e-04 -5.268750e-06 1.943400e-04 > Transition dipole moment: 8 -> 9 -3.120958e-04 6.067060e-04 1.959130e-04 7.098435e-04 -7.932685e-04 1.542093e-03 4.979613e-04 1.804243e-03 > Transition dipole moment: 8 -> 10 -3.323177e-02 3.862117e-04 -4.031245e-05 3.323404e-02 -8.446676e-02 9.816524e-04 -1.024641e-04 8.447253e-02 > Transition dipole moment: 8 -> 11 -4.553908e-04 -9.880701e-07 -1.976833e-06 4.553962e-04 -1.157488e-03 -2.511424e-06 -5.024610e-06 1.157502e-03 > Transition dipole moment: 8 -> 12 9.399276e-04 3.336280e-04 4.359984e-05 9.983349e-04 2.389058e-03 8.479979e-04 1.108198e-04 2.537515e-03 > Transition dipole moment: 8 -> 13 3.089000e-03 -3.962097e-05 1.902270e-05 3.089312e-03 7.851456e-03 -1.007065e-04 4.835088e-05 7.852250e-03 > Transition dipole moment: 8 -> 14 -1.228194e-03 3.239137e-04 3.704064e-05 1.270729e-03 -3.121757e-03 8.233068e-04 9.414793e-05 3.229871e-03 > Transition dipole moment: 8 -> 15 4.209658e-04 -5.971140e-06 4.659886e-07 4.210084e-04 1.069989e-03 -1.517713e-05 1.184425e-06 1.070097e-03 > Transition dipole moment: 8 -> 16 1.506276e-04 -5.514871e-07 1.422717e-06 1.506353e-04 3.828571e-04 -1.401741e-06 3.616186e-06 3.828768e-04 > Transition dipole moment: 8 -> 17 -1.872035e-04 -4.744029e-05 2.206511e-06 1.931336e-04 -4.758239e-04 -1.205812e-04 5.608393e-06 4.908968e-04 > Transition dipole moment: 8 -> 18 -1.450077e-04 -5.191703e-05 2.256010e-06 1.540380e-04 -3.685729e-04 -1.319600e-04 5.734206e-06 3.915256e-04 > Transition dipole moment: 8 -> 19 1.306120e-03 -1.774235e-06 5.781500e-06 1.306134e-03 3.319828e-03 -4.509655e-06 1.469511e-05 3.319863e-03 > Transition dipole moment: 8 -> 20 -3.634502e-03 4.389565e-05 -4.265517e-06 3.634769e-03 -9.237983e-03 1.115716e-04 -1.084186e-05 9.238663e-03 > Transition dipole moment: 8 -> 21 2.467821e-04 -3.414456e-06 5.056605e-06 2.468575e-04 6.272576e-04 -8.678682e-06 1.285261e-05 6.274492e-04 > Transition dipole moment: 8 -> 22 8.352679e-05 -2.187535e-06 5.608070e-07 8.355731e-05 2.123040e-04 -5.560161e-06 1.425429e-06 2.123816e-04 > Transition dipole moment: 8 -> 23 -9.895769e-06 -7.670844e-09 2.356512e-08 9.895800e-06 -2.515254e-05 -1.949735e-08 5.989657e-08 2.515262e-05 > Transition dipole moment: 8 -> 24 1.643822e-05 -6.290647e-07 1.980017e-07 1.645145e-05 4.178180e-05 -1.598923e-06 5.032702e-07 4.181541e-05 > Transition dipole moment: 8 -> 25 -3.306025e-05 1.161930e-07 -8.844027e-08 3.306057e-05 -8.403079e-05 2.953333e-07 -2.247928e-07 8.403161e-05 > Transition dipole moment: 8 -> 26 -1.720613e-04 -1.225558e-08 -2.758427e-07 1.720615e-04 -4.373362e-04 -3.115059e-08 -7.011222e-07 4.373367e-04 > Transition dipole moment: 8 -> 27 5.160496e-05 -4.122735e-06 1.773953e-07 5.176968e-05 1.311667e-04 -1.047895e-05 4.508940e-07 1.315854e-04 > Transition dipole moment: 8 -> 28 -1.927551e-05 1.667764e-06 -1.865112e-07 1.934843e-05 -4.899347e-05 4.239034e-06 -4.740642e-07 4.917880e-05 > Transition dipole moment: 8 -> 29 1.804672e-05 -2.439750e-06 1.707421e-07 1.821169e-05 4.587020e-05 -6.201228e-06 4.339833e-07 4.628951e-05 > Transition dipole moment: 8 -> 30 2.107063e-04 -3.357748e-05 2.002821e-06 2.133743e-04 5.355620e-04 -8.534546e-05 5.090664e-06 5.423434e-04 > Transition dipole moment: 8 -> 31 1.738102e-04 -3.072191e-05 -8.700581e-08 1.765045e-04 4.417816e-04 -7.808732e-05 -2.211468e-07 4.486298e-04 > Transition dipole moment: 8 -> 32 1.166536e-03 -1.900476e-05 1.442165e-06 1.166691e-03 2.965038e-03 -4.830530e-05 3.665619e-06 2.965434e-03 > Transition dipole moment: 8 -> 33 -2.966423e-04 -2.823934e-05 -9.784771e-06 2.981441e-04 -7.539898e-04 -7.177726e-05 -2.487041e-05 7.578068e-04 > Transition dipole moment: 8 -> 34 1.050435e-03 -1.854735e-05 -1.534340e-06 1.050600e-03 2.669940e-03 -4.714267e-05 -3.899905e-06 2.670359e-03 > Transition dipole moment: 8 -> 35 -2.324190e-04 2.047466e-05 -2.022504e-07 2.333192e-04 -5.907503e-04 5.204141e-05 -5.140693e-07 5.930384e-04 > Transition dipole moment: 8 -> 36 -1.003742e-04 3.945052e-06 -2.706101e-09 1.004517e-04 -2.551259e-04 1.002732e-05 -6.878225e-09 2.553229e-04 > Transition dipole moment: 8 -> 37 1.567418e-04 -1.482179e-05 -8.062309e-07 1.574431e-04 3.983981e-04 -3.767325e-05 -2.049235e-06 4.001806e-04 > Transition dipole moment: 8 -> 38 -1.254673e-04 -1.195091e-05 -2.237357e-06 1.260550e-04 -3.189061e-04 -3.037619e-05 -5.686795e-06 3.204000e-04 > Transition dipole moment: 8 -> 39 3.991696e-05 -1.321411e-05 8.290564e-07 4.205548e-05 1.014588e-04 -3.358691e-05 2.107252e-06 1.068944e-04 > Transition dipole moment: 8 -> 40 -1.446645e-04 7.560855e-06 -1.430963e-06 1.448690e-04 -3.677005e-04 1.921778e-05 -3.637145e-06 3.682203e-04 > Transition dipole moment: 8 -> 41 5.506379e-05 -9.053605e-06 4.678971e-07 5.580509e-05 1.399582e-04 -2.301197e-05 1.189276e-06 1.418424e-04 > Transition dipole moment: 8 -> 42 7.050435e-05 -2.586726e-05 1.462551e-06 7.511403e-05 1.792042e-04 -6.574802e-05 3.717434e-06 1.909209e-04 > Transition dipole moment: 8 -> 43 4.106997e-05 8.662850e-07 -2.577313e-08 4.107912e-05 1.043895e-04 2.201877e-06 -6.550878e-08 1.044127e-04 > Transition dipole moment: 8 -> 44 -4.013377e-06 1.145472e-07 -4.000596e-08 4.015210e-06 -1.020099e-05 2.911501e-07 -1.016850e-07 1.020565e-05 > Transition dipole moment: 8 -> 45 -1.717388e-06 -1.494246e-07 2.602069e-10 1.723876e-06 -4.365166e-06 -3.797995e-07 6.613801e-10 4.381657e-06 > Transition dipole moment: 8 -> 46 4.488277e-05 -1.221080e-05 7.364325e-07 4.651998e-05 1.140806e-04 -3.103676e-05 1.871825e-06 1.182420e-04 > Transition dipole moment: 8 -> 47 -4.236866e-05 4.893139e-06 -2.821574e-07 4.265121e-05 -1.076904e-04 1.243712e-05 -7.171728e-07 1.084086e-04 > Transition dipole moment: 8 -> 48 -5.148970e-05 1.674391e-06 -5.118918e-07 5.151946e-05 -1.308738e-04 4.255878e-06 -1.301099e-06 1.309494e-04 > Transition dipole moment: 8 -> 49 -4.987002e-06 -6.706686e-07 5.113140e-08 5.032157e-06 -1.267570e-05 -1.704670e-06 1.299631e-07 1.279047e-05 > Transition dipole moment: 9 -> 10 1.588192e-02 -4.259804e-03 -1.548552e-03 1.651603e-02 4.036782e-02 -1.082734e-02 -3.936027e-03 4.197957e-02 > Transition dipole moment: 9 -> 11 8.455837e-05 8.169578e-04 -2.812792e-05 8.218037e-04 2.149260e-04 2.076500e-03 -7.149406e-05 2.088817e-03 > Transition dipole moment: 9 -> 12 -4.422017e-03 -8.928896e-03 -1.188007e-03 1.003448e-02 -1.123965e-02 -2.269499e-02 -3.019612e-03 2.550511e-02 > Transition dipole moment: 9 -> 13 3.546684e-03 7.347666e-03 -1.245417e-03 8.253376e-03 9.014772e-03 1.867591e-02 -3.165535e-03 2.097799e-02 > Transition dipole moment: 9 -> 14 4.992129e-03 -1.182115e-02 -1.649762e-03 1.293764e-02 1.268873e-02 -3.004636e-02 -4.193279e-03 3.288421e-02 > Transition dipole moment: 9 -> 15 -1.732633e-04 2.021879e-04 1.700257e-05 2.668131e-04 -4.403916e-04 5.139105e-04 4.321624e-05 6.781714e-04 > Transition dipole moment: 9 -> 16 1.760985e-03 -5.973163e-04 -1.742163e-04 1.867674e-03 4.475978e-03 -1.518227e-03 -4.428139e-04 4.747155e-03 > Transition dipole moment: 9 -> 17 3.710615e-03 4.671856e-03 -5.887322e-04 5.995123e-03 9.431444e-03 1.187467e-02 -1.496408e-03 1.523809e-02 > Transition dipole moment: 9 -> 18 3.964103e-03 5.153848e-03 -6.354386e-04 6.532996e-03 1.007575e-02 1.309978e-02 -1.615124e-03 1.660522e-02 > Transition dipole moment: 9 -> 19 3.367612e-03 -1.709585e-03 -5.144278e-04 3.811578e-03 8.559618e-03 -4.345332e-03 -1.307545e-03 9.688068e-03 > Transition dipole moment: 9 -> 20 9.414777e-04 -5.368161e-04 -1.593550e-04 1.095420e-03 2.392998e-03 -1.364451e-03 -4.050401e-04 2.784281e-03 > Transition dipole moment: 9 -> 21 8.256222e-03 -2.467155e-03 -7.062988e-04 8.645862e-03 2.098523e-02 -6.270884e-03 -1.795233e-03 2.197559e-02 > Transition dipole moment: 9 -> 22 4.129502e-05 2.244167e-05 -9.265046e-06 4.790353e-05 1.049615e-04 5.704104e-05 -2.354940e-05 1.217587e-04 > Transition dipole moment: 9 -> 23 1.764925e-04 -9.914556e-05 -2.347722e-05 2.037907e-04 4.485993e-04 -2.520029e-04 -5.967315e-05 5.179843e-04 > Transition dipole moment: 9 -> 24 9.411164e-05 -1.168104e-05 -9.141224e-06 9.527334e-05 2.392080e-04 -2.969025e-05 -2.323468e-05 2.421607e-04 > Transition dipole moment: 9 -> 25 -3.955333e-05 2.201855e-05 -4.285070e-07 4.527102e-05 -1.005345e-04 5.596558e-05 -1.089156e-06 1.150675e-04 > Transition dipole moment: 9 -> 26 -5.829579e-05 2.489220e-04 -6.080993e-06 2.557295e-04 -1.481731e-04 6.326968e-04 -1.545634e-05 6.499996e-04 > Transition dipole moment: 9 -> 27 2.250316e-04 3.550599e-04 -3.474862e-05 4.217988e-04 5.719733e-04 9.024725e-04 -8.832221e-05 1.072106e-03 > Transition dipole moment: 9 -> 28 -2.882321e-04 -4.800789e-05 2.770540e-05 2.935134e-04 -7.326132e-04 -1.220239e-04 7.042011e-05 7.460368e-04 > Transition dipole moment: 9 -> 29 2.136466e-04 2.085560e-04 -3.113393e-05 3.001829e-04 5.430357e-04 5.300965e-04 -7.913458e-05 7.629891e-04 > Transition dipole moment: 9 -> 30 2.599035e-03 2.845971e-03 -3.819063e-04 3.873033e-03 6.606091e-03 7.233737e-03 -9.707093e-04 9.844270e-03 > Transition dipole moment: 9 -> 31 4.093956e-04 4.033642e-04 1.582780e-04 5.961202e-04 1.040580e-03 1.025250e-03 4.023025e-04 1.515187e-03 > Transition dipole moment: 9 -> 32 -1.298495e-04 -1.852132e-04 9.654643e-05 2.459391e-04 -3.300446e-04 -4.707650e-04 2.453966e-04 6.251149e-04 > Transition dipole moment: 9 -> 33 -1.487813e-02 5.104369e-03 1.466261e-03 1.579757e-02 -3.781644e-02 1.297402e-02 3.726864e-03 4.015343e-02 > Transition dipole moment: 9 -> 34 -4.917943e-03 1.330306e-03 5.011184e-04 5.119277e-03 -1.250017e-02 3.381302e-03 1.273716e-03 1.301191e-02 > Transition dipole moment: 9 -> 35 3.462294e-04 -1.916805e-03 3.219662e-05 1.948089e-03 8.800275e-04 -4.872033e-03 8.183565e-05 4.951550e-03 > Transition dipole moment: 9 -> 36 7.877722e-05 -2.914926e-04 1.525554e-06 3.019538e-04 2.002318e-04 -7.409004e-04 3.877571e-06 7.674902e-04 > Transition dipole moment: 9 -> 37 6.760266e-04 3.856287e-04 -3.429652e-05 7.790364e-04 1.718289e-03 9.801705e-04 -8.717307e-05 1.980113e-03 > Transition dipole moment: 9 -> 38 -1.300686e-04 1.372052e-04 8.348163e-05 2.066695e-04 -3.306015e-04 3.487408e-04 2.121892e-04 5.253016e-04 > Transition dipole moment: 9 -> 39 1.210059e-03 1.225875e-03 -1.801919e-04 1.731901e-03 3.075663e-03 3.115863e-03 -4.580021e-04 4.402053e-03 > Transition dipole moment: 9 -> 40 -2.198844e-03 3.504048e-04 1.765682e-04 2.233579e-03 -5.588906e-03 8.906402e-04 4.487918e-04 5.677194e-03 > Transition dipole moment: 9 -> 41 6.016490e-04 8.785344e-04 -1.027234e-04 1.069746e-03 1.529239e-03 2.233012e-03 -2.610969e-04 2.719023e-03 > Transition dipole moment: 9 -> 42 2.102050e-03 2.480944e-03 -3.282487e-04 3.268248e-03 5.342881e-03 6.305931e-03 -8.343251e-04 8.307060e-03 > Transition dipole moment: 9 -> 43 -1.101936e-04 -1.259637e-04 1.840333e-05 1.683692e-04 -2.800844e-04 -3.201679e-04 4.677662e-05 4.279518e-04 > Transition dipole moment: 9 -> 44 -6.825984e-05 2.449499e-05 4.761265e-06 7.267792e-05 -1.734993e-04 6.226006e-05 1.210193e-05 1.847289e-04 > Transition dipole moment: 9 -> 45 3.202925e-06 2.110344e-05 -1.485054e-06 2.139671e-05 8.141025e-06 5.363961e-05 -3.774633e-06 5.438503e-05 > Transition dipole moment: 9 -> 46 1.040518e-03 1.141268e-03 -1.581912e-04 1.552480e-03 2.644734e-03 2.900815e-03 -4.020819e-04 3.946012e-03 > Transition dipole moment: 9 -> 47 -3.577659e-04 -4.074113e-04 5.257793e-05 5.447429e-04 -9.093505e-04 -1.035536e-03 1.336398e-04 1.384599e-03 > Transition dipole moment: 9 -> 48 -7.997672e-04 2.715725e-04 5.675101e-05 8.465223e-04 -2.032806e-03 6.902686e-04 1.442467e-04 2.151645e-03 > Transition dipole moment: 9 -> 49 7.166285e-05 7.753649e-05 -1.124111e-05 1.061783e-04 1.821488e-04 1.970781e-04 -2.857206e-05 2.698784e-04 > Transition dipole moment: 10 -> 11 5.589741e-04 -1.253893e-03 -3.160539e-05 1.373208e-03 1.420771e-03 -3.187080e-03 -8.033291e-05 3.490347e-03 > Transition dipole moment: 10 -> 12 4.594734e-04 3.059517e-03 2.538561e-04 3.104223e-03 1.167865e-03 7.776518e-03 6.452379e-04 7.890150e-03 > Transition dipole moment: 10 -> 13 1.001665e-02 -1.713656e-02 -4.112976e-04 1.985357e-02 2.545979e-02 -4.355680e-02 -1.045415e-03 5.046274e-02 > Transition dipole moment: 10 -> 14 9.834391e-05 5.302577e-03 2.452083e-04 5.309155e-03 2.499653e-04 1.347781e-02 6.232574e-04 1.349453e-02 > Transition dipole moment: 10 -> 15 -9.436989e-05 -1.943042e-04 -4.276523e-06 2.160512e-04 -2.398644e-04 -4.938722e-04 -1.086984e-05 5.491474e-04 > Transition dipole moment: 10 -> 16 4.089311e-05 -3.873949e-05 -9.049228e-06 5.705158e-05 1.039399e-04 -9.846597e-05 -2.300085e-05 1.450107e-04 > Transition dipole moment: 10 -> 17 6.090816e-03 -9.348285e-03 -2.528219e-04 1.116030e-02 1.548131e-02 -2.376098e-02 -6.426093e-04 2.836667e-02 > Transition dipole moment: 10 -> 18 6.537645e-03 -1.024388e-02 -2.764055e-04 1.215542e-02 1.661704e-02 -2.603735e-02 -7.025527e-04 3.089600e-02 > Transition dipole moment: 10 -> 19 -4.355553e-04 -5.851115e-05 -2.605336e-05 4.402394e-04 -1.107071e-03 -1.487205e-04 -6.622106e-05 1.118977e-03 > Transition dipole moment: 10 -> 20 1.757421e-03 -2.627475e-05 -4.906463e-06 1.757624e-03 4.466919e-03 -6.678376e-05 -1.247099e-05 4.467436e-03 > Transition dipole moment: 10 -> 21 4.169908e-04 -1.775186e-04 -3.666167e-05 4.546848e-04 1.059885e-03 -4.512075e-04 -9.318470e-05 1.155694e-03 > Transition dipole moment: 10 -> 22 1.926817e-05 -7.383403e-05 -2.349206e-06 7.634295e-05 4.897482e-05 -1.876674e-04 -5.971087e-06 1.940445e-04 > Transition dipole moment: 10 -> 23 -4.653693e-05 2.921430e-05 -6.355135e-07 5.495057e-05 -1.182851e-04 7.425536e-05 -1.615315e-06 1.396704e-04 > Transition dipole moment: 10 -> 24 5.753745e-05 -2.911078e-05 -1.157840e-06 6.449291e-05 1.462456e-04 -7.399224e-05 -2.942936e-06 1.639247e-04 > Transition dipole moment: 10 -> 25 1.567315e-04 -2.887853e-05 -9.754426e-07 1.593728e-04 3.983718e-04 -7.340192e-05 -2.479328e-06 4.050853e-04 > Transition dipole moment: 10 -> 26 2.915679e-04 -3.721433e-04 -9.089335e-06 4.728478e-04 7.410918e-04 -9.458941e-04 -2.310279e-05 1.201860e-03 > Transition dipole moment: 10 -> 27 3.829484e-04 -6.630243e-04 -1.762171e-05 7.658729e-04 9.733581e-04 -1.685240e-03 -4.478992e-05 1.946655e-03 > Transition dipole moment: 10 -> 28 -1.342104e-04 2.077973e-04 6.281773e-06 2.474502e-04 -3.411289e-04 5.281682e-04 1.596668e-05 6.289558e-04 > Transition dipole moment: 10 -> 29 2.690491e-04 -4.418329e-04 -1.208630e-05 5.174454e-04 6.838547e-04 -1.123027e-03 -3.072030e-05 1.315215e-03 > Transition dipole moment: 10 -> 30 3.578541e-03 -5.821158e-03 -1.580701e-04 6.834971e-03 9.095747e-03 -1.479591e-02 -4.017742e-04 1.737277e-02 > Transition dipole moment: 10 -> 31 1.603738e-04 5.403207e-05 8.876647e-06 1.694639e-04 4.076297e-04 1.373359e-04 2.256219e-05 4.307344e-04 > Transition dipole moment: 10 -> 32 -8.787929e-04 6.810784e-04 2.002141e-05 1.112001e-03 -2.233669e-03 1.731129e-03 5.088935e-05 2.826424e-03 > Transition dipole moment: 10 -> 33 -5.442064e-04 2.439731e-04 7.101797e-05 6.006055e-04 -1.383235e-03 6.201178e-04 1.805097e-04 1.526587e-03 > Transition dipole moment: 10 -> 34 -1.072151e-03 6.574177e-04 3.728840e-05 1.258211e-03 -2.725136e-03 1.670989e-03 9.477768e-05 3.198055e-03 > Transition dipole moment: 10 -> 35 -1.588431e-03 2.791059e-03 6.954487e-05 3.212159e-03 -4.037390e-03 7.094167e-03 1.767655e-04 8.164494e-03 > Transition dipole moment: 10 -> 36 -1.732421e-04 3.949629e-04 1.036500e-05 4.314115e-04 -4.403376e-04 1.003896e-03 2.634522e-05 1.096539e-03 > Transition dipole moment: 10 -> 37 1.857451e-04 -5.762208e-04 -2.363826e-05 6.058799e-04 4.721170e-04 -1.464608e-03 -6.008248e-05 1.539993e-03 > Transition dipole moment: 10 -> 38 -3.233245e-04 3.995549e-04 2.202624e-06 5.139919e-04 -8.218089e-04 1.015568e-03 5.598512e-06 1.306437e-03 > Transition dipole moment: 10 -> 39 1.592692e-03 -2.580458e-03 -7.052579e-05 3.033217e-03 4.048220e-03 -6.558870e-03 -1.792587e-04 7.709669e-03 > Transition dipole moment: 10 -> 40 -3.391783e-04 4.319718e-04 1.850214e-05 5.495306e-04 -8.621055e-04 1.097963e-03 4.702777e-05 1.396768e-03 > Transition dipole moment: 10 -> 41 1.028136e-03 -1.715297e-03 -4.616385e-05 2.000360e-03 2.613262e-03 -4.359852e-03 -1.173368e-04 5.084409e-03 > Transition dipole moment: 10 -> 42 3.094711e-03 -5.043098e-03 -1.366010e-04 5.918507e-03 7.865972e-03 -1.281828e-02 -3.472053e-04 1.504335e-02 > Transition dipole moment: 10 -> 43 -1.845666e-04 2.642068e-04 7.175106e-06 3.223686e-04 -4.691216e-04 6.715468e-04 1.823730e-05 8.193795e-04 > Transition dipole moment: 10 -> 44 3.169168e-06 -8.770092e-06 5.655420e-09 9.325136e-06 8.055223e-06 -2.229135e-05 1.437465e-08 2.370214e-05 > Transition dipole moment: 10 -> 45 2.413841e-05 -3.619320e-05 -9.429940e-07 4.351436e-05 6.135374e-05 -9.199395e-05 -2.396852e-06 1.106025e-04 > Transition dipole moment: 10 -> 46 1.437448e-03 -2.355754e-03 -6.404736e-05 2.760423e-03 3.653630e-03 -5.987731e-03 -1.627922e-04 7.016297e-03 > Transition dipole moment: 10 -> 47 -4.903400e-04 8.230901e-04 2.228543e-05 9.583357e-04 -1.246320e-03 2.092087e-03 5.664392e-05 2.435847e-03 > Transition dipole moment: 10 -> 48 1.468737e-05 -7.678672e-05 7.395032e-07 7.818226e-05 3.733158e-05 -1.951724e-04 1.879630e-06 1.987195e-04 > Transition dipole moment: 10 -> 49 1.049692e-04 -1.638285e-04 -4.381192e-06 1.946214e-04 2.668051e-04 -4.164105e-04 -1.113588e-05 4.946784e-04 > Transition dipole moment: 11 -> 12 -1.069328e-03 -1.807698e-04 -1.081147e-04 1.089876e-03 -2.717962e-03 -4.594710e-04 -2.748001e-04 2.770189e-03 > Transition dipole moment: 11 -> 13 8.641704e-03 -1.302406e-02 -3.271193e-04 1.563369e-02 2.196503e-02 -3.310387e-02 -8.314545e-04 3.973688e-02 > Transition dipole moment: 11 -> 14 -3.023300e-03 1.993113e-03 -3.901254e-05 3.621376e-03 -7.684464e-03 5.065990e-03 -9.916000e-05 9.204623e-03 > Transition dipole moment: 11 -> 15 1.083141e-04 -1.454674e-04 -3.347570e-06 1.813943e-04 2.753070e-04 -3.697413e-04 -8.508675e-06 4.610585e-04 > Transition dipole moment: 11 -> 16 8.230400e-06 -4.415108e-06 -2.332621e-07 9.342755e-06 2.091959e-05 -1.122209e-05 -5.928933e-07 2.374692e-05 > Transition dipole moment: 11 -> 17 4.399254e-03 -6.734710e-03 -1.555767e-04 8.045741e-03 1.118179e-02 -1.711793e-02 -3.954366e-04 2.045024e-02 > Transition dipole moment: 11 -> 18 5.092995e-03 -7.385697e-03 -1.700625e-04 8.973073e-03 1.294511e-02 -1.877257e-02 -4.322559e-04 2.280728e-02 > Transition dipole moment: 11 -> 19 -2.046966e-06 1.969392e-05 6.815282e-08 1.980013e-05 -5.202870e-06 5.005697e-05 1.732272e-07 5.032693e-05 > Transition dipole moment: 11 -> 20 2.303752e-06 1.520858e-05 2.227523e-07 1.538369e-05 5.855556e-06 3.865636e-05 5.661801e-07 3.910144e-05 > Transition dipole moment: 11 -> 21 4.189605e-05 -3.173328e-05 -1.272674e-06 5.257280e-05 1.064891e-04 -8.065797e-05 -3.234814e-06 1.336268e-04 > Transition dipole moment: 11 -> 22 -1.870828e-04 -4.775551e-05 -2.609171e-06 1.930994e-04 -4.755172e-04 -1.213824e-04 -6.631852e-06 4.908098e-04 > Transition dipole moment: 11 -> 23 5.849561e-05 2.872537e-05 7.213152e-07 6.517211e-05 1.486810e-04 7.301261e-05 1.833401e-06 1.656510e-04 > Transition dipole moment: 11 -> 24 -6.786148e-05 -1.768753e-05 -8.752153e-07 7.013413e-05 -1.724867e-04 -4.495722e-05 -2.224576e-06 1.782632e-04 > Transition dipole moment: 11 -> 25 -2.001921e-04 -1.895253e-05 -8.754989e-08 2.010872e-04 -5.088376e-04 -4.817254e-05 -2.225297e-07 5.111129e-04 > Transition dipole moment: 11 -> 26 2.048970e-04 -2.703306e-04 -6.200192e-06 3.392637e-04 5.207962e-04 -6.871121e-04 -1.575932e-05 8.623225e-04 > Transition dipole moment: 11 -> 27 3.521658e-04 -4.794389e-04 -1.101984e-05 5.949822e-04 8.951163e-04 -1.218612e-03 -2.800965e-05 1.512294e-03 > Transition dipole moment: 11 -> 28 -1.061852e-04 1.478813e-04 3.414952e-06 1.820874e-04 -2.698959e-04 3.758768e-04 8.679945e-06 4.628202e-04 > Transition dipole moment: 11 -> 29 2.203365e-04 -3.182847e-04 -7.385577e-06 3.871794e-04 5.600396e-04 -8.089993e-04 -1.877227e-05 9.841121e-04 > Transition dipole moment: 11 -> 30 2.880313e-03 -4.195376e-03 -9.716915e-05 5.089875e-03 7.321026e-03 -1.066358e-02 -2.469794e-04 1.293717e-02 > Transition dipole moment: 11 -> 31 -1.410391e-05 2.378937e-05 6.592915e-07 2.766386e-05 -3.584857e-05 6.046656e-05 1.675752e-06 7.031453e-05 > Transition dipole moment: 11 -> 32 -3.445890e-04 4.817524e-04 1.133260e-05 5.924149e-04 -8.758581e-04 1.224493e-03 2.880460e-05 1.505769e-03 > Transition dipole moment: 11 -> 33 -2.461442e-05 7.483066e-06 2.444579e-06 2.584264e-05 -6.256363e-05 1.902006e-05 6.213501e-06 6.568545e-05 > Transition dipole moment: 11 -> 34 -2.873689e-04 4.155750e-04 1.034279e-05 5.053616e-04 -7.304189e-04 1.056286e-03 2.628876e-05 1.284501e-03 > Transition dipole moment: 11 -> 35 -1.347360e-03 2.025872e-03 4.683366e-05 2.433460e-03 -3.424647e-03 5.149253e-03 1.190393e-04 6.185239e-03 > Transition dipole moment: 11 -> 36 -2.094279e-04 2.808447e-04 6.216543e-06 3.503889e-04 -5.323127e-04 7.138361e-04 1.580088e-05 8.906000e-04 > Transition dipole moment: 11 -> 37 3.231888e-04 -3.287098e-04 -3.992240e-06 4.609957e-04 8.214641e-04 -8.354971e-04 -1.014726e-05 1.171734e-03 > Transition dipole moment: 11 -> 38 -2.385174e-04 4.051334e-04 1.428496e-05 4.703485e-04 -6.062509e-04 1.029747e-03 3.630875e-05 1.195507e-03 > Transition dipole moment: 11 -> 39 1.308218e-03 -1.858604e-03 -4.300156e-05 2.273256e-03 3.325160e-03 -4.724102e-03 -1.092991e-04 5.778043e-03 > Transition dipole moment: 11 -> 40 -2.124831e-04 2.904487e-04 6.829235e-06 3.599391e-04 -5.400782e-04 7.382472e-04 1.735819e-05 9.148741e-04 > Transition dipole moment: 11 -> 41 8.801723e-04 -1.237586e-03 -2.856747e-05 1.518927e-03 2.237175e-03 -3.145630e-03 -7.261127e-05 3.860727e-03 > Transition dipole moment: 11 -> 42 2.584723e-03 -3.637066e-03 -8.416200e-05 4.462748e-03 6.569712e-03 -9.244501e-03 -2.139185e-04 1.134318e-02 > Transition dipole moment: 11 -> 43 -1.323113e-04 1.901762e-04 4.411202e-06 2.317169e-04 -3.363020e-04 4.833797e-04 1.121216e-05 5.889658e-04 > Transition dipole moment: 11 -> 44 3.134627e-06 -7.036352e-06 -1.684540e-07 7.704837e-06 7.967430e-06 -1.788463e-05 -4.281676e-07 1.958375e-05 > Transition dipole moment: 11 -> 45 1.589399e-05 -2.619089e-05 -6.017191e-07 3.064219e-05 4.039850e-05 -6.657062e-05 -1.529418e-06 7.788469e-05 > Transition dipole moment: 11 -> 46 1.213110e-03 -1.698168e-03 -3.932210e-05 2.087333e-03 3.083419e-03 -4.316314e-03 -9.994683e-05 5.305471e-03 > Transition dipole moment: 11 -> 47 -4.282531e-04 5.936026e-04 1.372435e-05 7.320882e-04 -1.088511e-03 1.508788e-03 3.488381e-05 1.860783e-03 > Transition dipole moment: 11 -> 48 4.346450e-05 -6.406313e-05 -1.434612e-06 7.742935e-05 1.104758e-04 -1.628323e-04 -3.646421e-06 1.968058e-04 > Transition dipole moment: 11 -> 49 8.505338e-05 -1.188847e-04 -2.795825e-06 1.462035e-04 2.161842e-04 -3.021747e-04 -7.106279e-06 3.716122e-04 > Transition dipole moment: 12 -> 13 3.388176e-02 6.479809e-02 6.806086e-03 7.343765e-02 8.611887e-02 1.647003e-01 1.729935e-02 1.866599e-01 > Transition dipole moment: 12 -> 14 1.317220e-01 1.675993e-01 2.097338e-02 2.141963e-01 3.348039e-01 4.259949e-01 5.330903e-02 5.444329e-01 > Transition dipole moment: 12 -> 15 -7.187873e-05 1.384153e-04 2.930733e-06 1.559934e-04 -1.826975e-04 3.518167e-04 7.449182e-06 3.964958e-04 > Transition dipole moment: 12 -> 16 -1.949666e-04 -3.146241e-04 -4.018254e-05 3.723103e-04 -4.955558e-04 -7.996948e-04 -1.021339e-04 9.463185e-04 > Transition dipole moment: 12 -> 17 -5.159966e-03 4.881986e-03 -6.558875e-06 7.103456e-03 -1.311533e-02 1.240877e-02 -1.667100e-05 1.805519e-02 > Transition dipole moment: 12 -> 18 -5.499785e-03 5.459794e-03 5.195938e-06 7.749647e-03 -1.397906e-02 1.387742e-02 1.320676e-05 1.969764e-02 > Transition dipole moment: 12 -> 19 -2.986274e-04 -8.448182e-04 -1.049743e-04 9.021728e-04 -7.590354e-04 -2.147314e-03 -2.668182e-04 2.293095e-03 > Transition dipole moment: 12 -> 20 -2.072339e-04 -2.432415e-04 -2.295838e-05 3.203739e-04 -5.267361e-04 -6.182585e-04 -5.835440e-05 8.143093e-04 > Transition dipole moment: 12 -> 21 -8.789532e-04 -1.098241e-03 -1.421675e-04 1.413826e-03 -2.234077e-03 -2.791452e-03 -3.613538e-04 3.593588e-03 > Transition dipole moment: 12 -> 22 -1.080796e-04 1.323390e-05 -3.217718e-06 1.089343e-04 -2.747110e-04 3.363723e-05 -8.178624e-06 2.768835e-04 > Transition dipole moment: 12 -> 23 -1.257024e-04 -4.208304e-04 -4.897389e-05 4.419250e-04 -3.195038e-04 -1.069644e-03 -1.244792e-04 1.123262e-03 > Transition dipole moment: 12 -> 24 1.839132e-04 -2.931535e-05 -4.783984e-06 1.862964e-04 4.674608e-04 -7.451220e-05 -1.215968e-05 4.735182e-04 > Transition dipole moment: 12 -> 25 -1.913090e-04 -9.730240e-05 -1.269167e-05 2.150069e-04 -4.862591e-04 -2.473181e-04 -3.225902e-05 5.464932e-04 > Transition dipole moment: 12 -> 26 -2.529206e-04 2.796412e-04 1.824078e-05 3.774927e-04 -6.428601e-04 7.107771e-04 4.636344e-05 9.594909e-04 > Transition dipole moment: 12 -> 27 -3.362468e-04 3.781005e-04 3.238421e-06 5.059964e-04 -8.546543e-04 9.610357e-04 8.231247e-06 1.286115e-03 > Transition dipole moment: 12 -> 28 1.286971e-04 -9.418261e-05 1.759369e-06 1.594879e-04 3.271154e-04 -2.393884e-04 4.471870e-06 4.053780e-04 > Transition dipole moment: 12 -> 29 -2.265892e-04 2.520530e-04 2.598022e-06 3.389398e-04 -5.759325e-04 6.406551e-04 6.603515e-06 8.614992e-04 > Transition dipole moment: 12 -> 30 -3.048172e-03 3.215375e-03 1.820736e-05 4.430611e-03 -7.747681e-03 8.172669e-03 4.627849e-05 1.126149e-02 > Transition dipole moment: 12 -> 31 -5.538169e-05 1.735536e-04 2.336943e-05 1.836684e-04 -1.407662e-04 4.411292e-04 5.939917e-05 4.668387e-04 > Transition dipole moment: 12 -> 32 3.747820e-04 -3.216081e-04 1.238353e-06 4.938571e-04 9.526011e-04 -8.174465e-04 3.147580e-06 1.255260e-03 > Transition dipole moment: 12 -> 33 -2.213465e-04 1.388413e-04 2.932565e-05 2.629281e-04 -5.626068e-04 3.528994e-04 7.453838e-05 6.682966e-04 > Transition dipole moment: 12 -> 34 5.100459e-04 -2.852051e-04 -1.207271e-05 5.844950e-04 1.296408e-03 -7.249191e-04 -3.068578e-05 1.485639e-03 > Transition dipole moment: 12 -> 35 1.629254e-03 -1.291772e-03 2.795638e-05 2.079405e-03 4.141153e-03 -3.283358e-03 7.105805e-05 5.285322e-03 > Transition dipole moment: 12 -> 36 6.147750e-04 3.650897e-04 7.096696e-05 7.185229e-04 1.562603e-03 9.279656e-04 1.803801e-04 1.826303e-03 > Transition dipole moment: 12 -> 37 -5.815214e-03 -6.962572e-03 -8.923407e-04 9.115394e-03 -1.478080e-02 -1.769710e-02 -2.268104e-03 2.316902e-02 > Transition dipole moment: 12 -> 38 -7.517178e-03 -1.038785e-02 -1.250927e-03 1.288333e-02 -1.910676e-02 -2.640330e-02 -3.179540e-03 3.274618e-02 > Transition dipole moment: 12 -> 39 -1.347466e-03 1.405848e-03 5.574430e-06 1.947333e-03 -3.424918e-03 3.573309e-03 1.416879e-05 4.949627e-03 > Transition dipole moment: 12 -> 40 4.096699e-04 1.120017e-05 2.855063e-05 4.108162e-04 1.041277e-03 2.846799e-05 7.256848e-05 1.044191e-03 > Transition dipole moment: 12 -> 41 -9.189026e-04 9.334957e-04 5.165762e-06 1.309894e-03 -2.335618e-03 2.372710e-03 1.313006e-05 3.329420e-03 > Transition dipole moment: 12 -> 42 -2.524926e-03 2.892165e-03 2.845313e-05 3.839360e-03 -6.417724e-03 7.351152e-03 7.232065e-05 9.758681e-03 > Transition dipole moment: 12 -> 43 1.339009e-04 -1.491383e-04 -1.277893e-06 2.004328e-04 3.403423e-04 -3.790718e-04 -3.248080e-06 5.094496e-04 > Transition dipole moment: 12 -> 44 5.027233e-06 1.364430e-05 1.086320e-06 1.458149e-05 1.277795e-05 3.468035e-05 2.761150e-06 3.706247e-05 > Transition dipole moment: 12 -> 45 -1.863623e-05 2.019558e-05 7.759150e-08 2.748047e-05 -4.736857e-05 5.133205e-05 1.972180e-07 6.984840e-05 > Transition dipole moment: 12 -> 46 -1.191430e-03 1.332994e-03 1.124101e-05 1.787878e-03 -3.028314e-03 3.388134e-03 2.857181e-05 4.544333e-03 > Transition dipole moment: 12 -> 47 4.246573e-04 -4.551559e-04 -2.524774e-06 6.225007e-04 1.079371e-03 -1.156891e-03 -6.417336e-06 1.582239e-03 > Transition dipole moment: 12 -> 48 3.625112e-05 1.450978e-04 1.255599e-05 1.500839e-04 9.214118e-05 3.688020e-04 3.191415e-05 3.814753e-04 > Transition dipole moment: 12 -> 49 -2.383388e-05 1.592708e-04 8.302946e-06 1.612581e-04 -6.057970e-05 4.048261e-04 2.110399e-05 4.098774e-04 > Transition dipole moment: 13 -> 14 2.798353e-02 5.174579e-02 4.813218e-03 5.902433e-02 7.112704e-02 1.315247e-01 1.223398e-02 1.500249e-01 > Transition dipole moment: 13 -> 15 1.291481e-03 -2.062663e-03 -4.764746e-05 2.434086e-03 3.282617e-03 -5.242768e-03 -1.211078e-04 6.186830e-03 > Transition dipole moment: 13 -> 16 8.007916e-05 -2.016301e-04 -1.980122e-05 2.178520e-04 2.035410e-04 -5.124928e-04 -5.032969e-05 5.537246e-04 > Transition dipole moment: 13 -> 17 5.850775e-02 -9.548913e-02 -2.285029e-03 1.120114e-01 1.487119e-01 -2.427092e-01 -5.807966e-03 2.847046e-01 > Transition dipole moment: 13 -> 18 6.435364e-02 -1.046533e-01 -2.500967e-03 1.228819e-01 1.635707e-01 -2.660023e-01 -6.356826e-03 3.123347e-01 > Transition dipole moment: 13 -> 19 4.910297e-05 -2.896461e-05 -4.009066e-05 6.969441e-05 1.248073e-04 -7.362072e-05 -1.019003e-04 1.771456e-04 > Transition dipole moment: 13 -> 20 -3.115677e-04 1.756837e-04 -6.227833e-06 3.577401e-04 -7.919263e-04 4.465434e-04 -1.582958e-05 9.092848e-04 > Transition dipole moment: 13 -> 21 4.454470e-04 -9.739544e-04 -8.064156e-05 1.074017e-03 1.132214e-03 -2.475546e-03 -2.049704e-04 2.729880e-03 > Transition dipole moment: 13 -> 22 2.313770e-04 -7.146398e-04 -1.859936e-05 7.513929e-04 5.881017e-04 -1.816434e-03 -4.727486e-05 1.909851e-03 > Transition dipole moment: 13 -> 23 -8.937116e-05 2.591417e-04 -4.533915e-06 2.741573e-04 -2.271589e-04 6.586727e-04 -1.152406e-05 6.968384e-04 > Transition dipole moment: 13 -> 24 1.115630e-04 -3.936719e-04 -1.352490e-05 4.093981e-04 2.835650e-04 -1.000614e-03 -3.437688e-05 1.040586e-03 > Transition dipole moment: 13 -> 25 5.172554e-05 -2.434860e-04 -6.875197e-06 2.490145e-04 1.314732e-04 -6.188798e-04 -1.747501e-05 6.329319e-04 > Transition dipole moment: 13 -> 26 2.358360e-03 -3.746347e-03 -8.679811e-05 4.427698e-03 5.994355e-03 -9.522267e-03 -2.206188e-04 1.125409e-02 > Transition dipole moment: 13 -> 27 4.191688e-03 -6.784676e-03 -1.613042e-04 7.976722e-03 1.065421e-02 -1.724493e-02 -4.099944e-04 2.027481e-02 > Transition dipole moment: 13 -> 28 -1.292023e-03 2.097877e-03 5.104755e-05 2.464350e-03 -3.283995e-03 5.332274e-03 1.297500e-04 6.263753e-03 > Transition dipole moment: 13 -> 29 2.776393e-03 -4.508321e-03 -1.076164e-04 5.295744e-03 7.056889e-03 -1.145901e-02 -2.735336e-04 1.346044e-02 > Transition dipole moment: 13 -> 30 3.655246e-02 -5.943334e-02 -1.419040e-03 6.978838e-02 9.290711e-02 -1.510645e-01 -3.606842e-03 1.773844e-01 > Transition dipole moment: 13 -> 31 -3.310833e-04 4.136052e-04 2.078019e-05 5.302049e-04 -8.415299e-04 1.051280e-03 5.281798e-05 1.347647e-03 > Transition dipole moment: 13 -> 32 -4.070924e-03 6.833191e-03 1.635861e-04 7.955607e-03 -1.034726e-02 1.736824e-02 4.157945e-04 2.022114e-02 > Transition dipole moment: 13 -> 33 -6.581892e-04 2.134192e-04 6.219354e-05 6.947150e-04 -1.672951e-03 5.424576e-04 1.580802e-04 1.765790e-03 > Transition dipole moment: 13 -> 34 -3.700909e-03 5.912028e-03 1.584794e-04 6.976670e-03 -9.406774e-03 1.502688e-02 4.028144e-04 1.773293e-02 > Transition dipole moment: 13 -> 35 -1.737574e-02 2.856036e-02 6.783472e-04 3.343757e-02 -4.416474e-02 7.259322e-02 1.724187e-03 8.498984e-02 > Transition dipole moment: 13 -> 36 -3.487916e-03 6.021486e-03 1.972516e-04 6.961520e-03 -8.865401e-03 1.530509e-02 5.013637e-04 1.769442e-02 > Transition dipole moment: 13 -> 37 1.727506e-03 -6.836295e-03 -3.436793e-04 7.059555e-03 4.390883e-03 -1.737613e-02 -8.735458e-04 1.794360e-02 > Transition dipole moment: 13 -> 38 -5.047836e-03 2.402017e-03 -1.992367e-04 5.593749e-03 -1.283032e-02 6.105320e-03 -5.064093e-04 1.421790e-02 > Transition dipole moment: 13 -> 39 1.620984e-02 -2.633668e-02 -6.295369e-04 3.093179e-02 4.120132e-02 -6.694117e-02 -1.600124e-03 7.862079e-02 > Transition dipole moment: 13 -> 40 -2.561533e-03 4.213603e-03 1.125644e-04 4.932400e-03 -6.510768e-03 1.070991e-02 2.861103e-04 1.253691e-02 > Transition dipole moment: 13 -> 41 1.080732e-02 -1.752320e-02 -4.185913e-04 2.059213e-02 2.746947e-02 -4.453955e-02 -1.063953e-03 5.234000e-02 > Transition dipole moment: 13 -> 42 3.174219e-02 -5.149328e-02 -1.226372e-03 6.050313e-02 8.068062e-02 -1.308829e-01 -3.117127e-03 1.537836e-01 > Transition dipole moment: 13 -> 43 -1.655967e-03 2.693491e-03 6.425544e-05 3.162475e-03 -4.209049e-03 6.846173e-03 1.633211e-04 8.038212e-03 > Transition dipole moment: 13 -> 44 5.935969e-05 -9.792871e-05 -1.948037e-06 1.145312e-04 1.508773e-04 -2.489100e-04 -4.951418e-06 2.911094e-04 > Transition dipole moment: 13 -> 45 2.270531e-04 -3.709639e-04 -8.790690e-06 4.350226e-04 5.771116e-04 -9.428965e-04 -2.234371e-05 1.105717e-03 > Transition dipole moment: 13 -> 46 1.482115e-02 -2.404774e-02 -5.734153e-04 2.825401e-02 3.767160e-02 -6.112327e-02 -1.457477e-03 7.181454e-02 > Transition dipole moment: 13 -> 47 -5.182612e-03 8.407026e-03 2.006565e-04 9.878148e-03 -1.317289e-02 2.136853e-02 5.100181e-04 2.510775e-02 > Transition dipole moment: 13 -> 48 5.653058e-04 -8.955827e-04 -1.705911e-05 1.059212e-03 1.436864e-03 -2.276345e-03 -4.335995e-05 2.692249e-03 > Transition dipole moment: 13 -> 49 1.041897e-03 -1.667284e-03 -3.796321e-05 1.966425e-03 2.648238e-03 -4.237815e-03 -9.649289e-05 4.998154e-03 > Transition dipole moment: 14 -> 15 1.521073e-04 9.807165e-04 6.899043e-05 9.948373e-04 3.866184e-04 2.492733e-03 1.753562e-04 2.528625e-03 > Transition dipole moment: 14 -> 16 -3.228139e-05 -3.715298e-04 -3.747034e-05 3.748073e-04 -8.205114e-05 -9.443348e-04 -9.524011e-05 9.526654e-04 > Transition dipole moment: 14 -> 17 3.945677e-03 4.401990e-02 2.661415e-03 4.427644e-02 1.002891e-02 1.118874e-01 6.764642e-03 1.125395e-01 > Transition dipole moment: 14 -> 18 3.778996e-03 4.765941e-02 2.864895e-03 4.789476e-02 9.605251e-03 1.211382e-01 7.281838e-03 1.217363e-01 > Transition dipole moment: 14 -> 19 -1.825830e-04 -7.805427e-04 -8.584317e-05 8.061963e-04 -4.640797e-04 -1.983942e-03 -2.181916e-04 2.049147e-03 > Transition dipole moment: 14 -> 20 -1.033591e-04 -2.303666e-04 -5.613069e-05 2.586553e-04 -2.627127e-04 -5.855337e-04 -1.426700e-04 6.574362e-04 > Transition dipole moment: 14 -> 21 4.718906e-05 -1.461613e-03 -1.458888e-04 1.469634e-03 1.199426e-04 -3.715051e-03 -3.708123e-04 3.735437e-03 > Transition dipole moment: 14 -> 22 -9.722700e-05 3.958925e-04 1.379585e-05 4.078901e-04 -2.471264e-04 1.006259e-03 3.506556e-05 1.036753e-03 > Transition dipole moment: 14 -> 23 -7.889675e-05 -4.909708e-04 -4.372398e-05 4.991881e-04 -2.005356e-04 -1.247923e-03 -1.111353e-04 1.268810e-03 > Transition dipole moment: 14 -> 24 1.483055e-04 -6.288021e-04 -3.302065e-05 6.468980e-04 3.769552e-04 -1.598256e-03 -8.393014e-05 1.644251e-03 > Transition dipole moment: 14 -> 25 -1.429125e-04 3.801069e-04 5.821412e-06 4.061270e-04 -3.632474e-04 9.661357e-04 1.479656e-05 1.032272e-03 > Transition dipole moment: 14 -> 26 6.028969e-05 2.022912e-03 9.089254e-05 2.025850e-03 1.532411e-04 5.141730e-03 2.310258e-04 5.149199e-03 > Transition dipole moment: 14 -> 27 1.815964e-04 3.015659e-03 1.792864e-04 3.026437e-03 4.615721e-04 7.665043e-03 4.557006e-04 7.692438e-03 > Transition dipole moment: 14 -> 28 -3.946066e-05 -9.271142e-04 -5.279288e-05 9.294542e-04 -1.002990e-04 -2.356490e-03 -1.341861e-04 2.362437e-03 > Transition dipole moment: 14 -> 29 1.287231e-04 1.978058e-03 1.158095e-04 1.985622e-03 3.271815e-04 5.027722e-03 2.943584e-04 5.046948e-03 > Transition dipole moment: 14 -> 30 1.548728e-03 2.618412e-02 1.537157e-03 2.627489e-02 3.936476e-03 6.655342e-02 3.907063e-03 6.678412e-02 > Transition dipole moment: 14 -> 31 -3.090262e-05 2.397376e-05 9.775358e-06 4.031465e-05 -7.854664e-05 6.093524e-05 2.484649e-05 1.024696e-04 > Transition dipole moment: 14 -> 32 -2.274871e-04 -2.966502e-03 -1.630265e-04 2.979675e-03 -5.782147e-04 -7.540098e-03 -4.143721e-04 7.573580e-03 > Transition dipole moment: 14 -> 33 -2.165989e-04 9.182195e-05 2.166948e-05 2.362539e-04 -5.505396e-04 2.333882e-04 5.507834e-05 6.004978e-04 > Transition dipole moment: 14 -> 34 -5.439905e-04 -2.346352e-03 -6.997400e-05 2.409604e-03 -1.382686e-03 -5.963834e-03 -1.778562e-04 6.124604e-03 > Transition dipole moment: 14 -> 35 1.479685e-03 -1.242264e-02 -6.540767e-04 1.252754e-02 3.760985e-03 -3.157521e-02 -1.662498e-03 3.184184e-02 > Transition dipole moment: 14 -> 36 -6.796394e-03 9.979057e-03 4.531964e-04 1.208213e-02 -1.727471e-02 2.536424e-02 1.151911e-03 3.070972e-02 > Transition dipole moment: 14 -> 37 -3.009627e-03 2.566264e-05 -2.825426e-04 3.022969e-03 -7.649710e-03 6.522794e-05 -7.181518e-04 7.683623e-03 > Transition dipole moment: 14 -> 38 -7.487454e-03 -1.268433e-02 -1.346742e-03 1.479080e-02 -1.903121e-02 -3.224035e-02 -3.423078e-03 3.759448e-02 > Transition dipole moment: 14 -> 39 4.767714e-04 1.127476e-02 6.502781e-04 1.130355e-02 1.211832e-03 2.865758e-02 1.652842e-03 2.873077e-02 > Transition dipole moment: 14 -> 40 -5.980227e-05 -1.514439e-03 -7.489927e-05 1.517469e-03 -1.520023e-04 -3.849321e-03 -1.903750e-04 3.857023e-03 > Transition dipole moment: 14 -> 41 3.443002e-04 7.653758e-03 4.382782e-04 7.674024e-03 8.751241e-04 1.945392e-02 1.113992e-03 1.950543e-02 > Transition dipole moment: 14 -> 42 1.249517e-03 2.247074e-02 1.318443e-03 2.254404e-02 3.175955e-03 5.711492e-02 3.351147e-03 5.730123e-02 > Transition dipole moment: 14 -> 43 -6.808852e-05 -1.175534e-03 -6.871508e-05 1.179507e-03 -1.730638e-04 -2.987909e-03 -1.746564e-04 2.998009e-03 > Transition dipole moment: 14 -> 44 5.969683e-06 4.528659e-05 3.230107e-06 4.579242e-05 1.517342e-05 1.151070e-04 8.210114e-06 1.163927e-04 > Transition dipole moment: 14 -> 45 1.066767e-05 1.634876e-04 9.819989e-06 1.641293e-04 2.711451e-05 4.155440e-04 2.495993e-05 4.171751e-04 > Transition dipole moment: 14 -> 46 5.613013e-04 1.047996e-02 6.130815e-04 1.051287e-02 1.426686e-03 2.663741e-02 1.558298e-03 2.672106e-02 > Transition dipole moment: 14 -> 47 -1.716474e-04 -3.659687e-03 -2.133082e-04 3.669915e-03 -4.362844e-04 -9.301999e-03 -5.421754e-04 9.327995e-03 > Transition dipole moment: 14 -> 48 1.336622e-04 3.187105e-04 2.586740e-05 3.465704e-04 3.397354e-04 8.100814e-04 6.574838e-05 8.808943e-04 > Transition dipole moment: 14 -> 49 1.219891e-04 8.046822e-04 5.519956e-05 8.157461e-04 3.100655e-04 2.045299e-03 1.403033e-04 2.073420e-03 > Transition dipole moment: 15 -> 16 3.729123e-07 3.034764e-06 3.751637e-07 3.080520e-06 9.478487e-07 7.713603e-06 9.535712e-07 7.829903e-06 > Transition dipole moment: 15 -> 17 1.729059e-03 6.037650e-04 1.465415e-04 1.837295e-03 4.394831e-03 1.534618e-03 3.724714e-04 4.669939e-03 > Transition dipole moment: 15 -> 18 2.299307e-03 6.047618e-04 1.563074e-04 2.382642e-03 5.844257e-03 1.537151e-03 3.972938e-04 6.056072e-03 > Transition dipole moment: 15 -> 19 3.360574e-06 6.957293e-06 3.291810e-07 7.733418e-06 8.541730e-06 1.768368e-05 8.366948e-07 1.965639e-05 > Transition dipole moment: 15 -> 20 -3.645467e-05 -8.346696e-06 -3.703355e-07 3.739983e-05 -9.265854e-05 -2.121519e-05 -9.412992e-07 9.506090e-05 > Transition dipole moment: 15 -> 21 7.024281e-06 9.433104e-06 1.598205e-06 1.186921e-05 1.785394e-05 2.397656e-05 4.062232e-06 3.016854e-05 > Transition dipole moment: 15 -> 22 3.613056e-06 -6.183448e-06 1.779334e-08 7.161670e-06 9.183474e-06 -1.571676e-05 4.522616e-08 1.820315e-05 > Transition dipole moment: 15 -> 23 1.200240e-06 6.242780e-06 2.915590e-07 6.363795e-06 3.050708e-06 1.586757e-05 7.410692e-07 1.617516e-05 > Transition dipole moment: 15 -> 24 -2.201750e-07 -2.557250e-06 1.958507e-08 2.566786e-06 -5.596291e-07 -6.499883e-06 4.978029e-08 6.524120e-06 > Transition dipole moment: 15 -> 25 -5.908854e-06 -2.375489e-06 1.151534e-07 6.369518e-06 -1.501881e-05 -6.037892e-06 2.926908e-07 1.618970e-05 > Transition dipole moment: 15 -> 26 4.803910e-05 1.958150e-05 6.572549e-06 5.229138e-05 1.221032e-04 4.977122e-05 1.670576e-05 1.329115e-04 > Transition dipole moment: 15 -> 27 5.640688e-06 3.698318e-05 9.440100e-06 3.858352e-05 1.433720e-05 9.400188e-05 2.399435e-05 9.806955e-05 > Transition dipole moment: 15 -> 28 -3.615645e-05 -1.035532e-05 -2.948060e-06 3.772549e-05 -9.190055e-05 -2.632061e-05 -7.493222e-06 9.588865e-05 > Transition dipole moment: 15 -> 29 7.775431e-05 2.146181e-05 6.270158e-06 8.090523e-05 1.976318e-04 5.455050e-05 1.593715e-05 2.056406e-04 > Transition dipole moment: 15 -> 30 1.036911e-03 2.840859e-04 8.231755e-05 1.078270e-03 2.635566e-03 7.220746e-04 2.092304e-04 2.740689e-03 > Transition dipole moment: 15 -> 31 -7.023614e-06 -3.025010e-06 -6.818191e-07 7.677677e-06 -1.785225e-05 -7.688811e-06 -1.733012e-06 1.951471e-05 > Transition dipole moment: 15 -> 32 -1.212172e-04 -3.109257e-05 -9.263354e-06 1.254838e-04 -3.081035e-04 -7.902943e-05 -2.354510e-05 3.189480e-04 > Transition dipole moment: 15 -> 33 -3.735459e-06 -1.061671e-06 2.678897e-07 3.892629e-06 -9.494591e-06 -2.698499e-06 6.809079e-07 9.894078e-06 > Transition dipole moment: 15 -> 34 -7.169676e-05 -2.586482e-05 -1.000241e-05 7.687303e-05 -1.822350e-04 -6.574182e-05 -2.542359e-05 1.953918e-04 > Transition dipole moment: 15 -> 35 -4.640281e-04 -3.180768e-05 -2.863157e-05 4.659974e-04 -1.179442e-03 -8.084708e-05 -7.277420e-05 1.184448e-03 > Transition dipole moment: 15 -> 36 -8.725616e-05 -2.639650e-05 -6.486826e-06 9.139197e-05 -2.217831e-04 -6.709323e-05 -1.648787e-05 2.322953e-04 > Transition dipole moment: 15 -> 37 2.350574e-04 2.154912e-04 2.631071e-05 3.199699e-04 5.974565e-04 5.477242e-04 6.687518e-05 8.132824e-04 > Transition dipole moment: 15 -> 38 -1.867828e-04 -1.505689e-04 -1.967435e-05 2.407195e-04 -4.747545e-04 -3.827081e-04 -5.000723e-05 6.118481e-04 > Transition dipole moment: 15 -> 39 4.920864e-04 1.049696e-04 3.448320e-05 5.043380e-04 1.250759e-03 2.668063e-04 8.764756e-05 1.281899e-03 > Transition dipole moment: 15 -> 40 -7.428115e-05 -2.061506e-05 -5.860409e-06 7.731115e-05 -1.888039e-04 -5.239827e-05 -1.489568e-05 1.965054e-04 > Transition dipole moment: 15 -> 41 3.105694e-04 7.652360e-05 2.385742e-05 3.207466e-04 7.893888e-04 1.945036e-04 6.063951e-05 8.152567e-04 > Transition dipole moment: 15 -> 42 9.264473e-04 2.296250e-04 6.969014e-05 9.570209e-04 2.354795e-03 5.836485e-04 1.771347e-04 2.432505e-03 > Transition dipole moment: 15 -> 43 -8.024199e-05 -1.119006e-05 -3.676678e-06 8.110186e-05 -2.039548e-04 -2.844229e-05 -9.345186e-06 2.061404e-04 > Transition dipole moment: 15 -> 44 1.883316e-06 3.616795e-07 1.252175e-07 1.921814e-06 4.786912e-06 9.192979e-07 3.182711e-07 4.884766e-06 > Transition dipole moment: 15 -> 45 7.055865e-06 1.706492e-06 4.977467e-07 7.276338e-06 1.793422e-05 4.337472e-06 1.265146e-06 1.849461e-05 > Transition dipole moment: 15 -> 46 4.475688e-04 1.065459e-04 3.255284e-05 4.612261e-04 1.137607e-03 2.708128e-04 8.274108e-05 1.172320e-03 > Transition dipole moment: 15 -> 47 -1.450540e-04 -3.708842e-05 -1.132616e-05 1.501483e-04 -3.686906e-04 -9.426937e-05 -2.878822e-05 3.816389e-04 > Transition dipole moment: 15 -> 48 1.526664e-05 2.260041e-06 1.034712e-06 1.546767e-05 3.880393e-05 5.744452e-06 2.629977e-06 3.931489e-05 > Transition dipole moment: 15 -> 49 3.343512e-05 1.054700e-05 2.462923e-06 3.514559e-05 8.498362e-05 2.680780e-05 6.260126e-06 8.933120e-05 > Transition dipole moment: 16 -> 17 2.302307e-03 3.637685e-05 9.982630e-06 2.302616e-03 5.851882e-03 9.246075e-05 2.537332e-05 5.852667e-03 > Transition dipole moment: 16 -> 18 2.250972e-03 4.376916e-05 1.054745e-05 2.251422e-03 5.721402e-03 1.112501e-04 2.680895e-05 5.722546e-03 > Transition dipole moment: 16 -> 19 1.057859e-04 -1.009422e-05 -2.533652e-06 1.062967e-04 2.688811e-04 -2.565696e-05 -6.439902e-06 2.701792e-04 > Transition dipole moment: 16 -> 20 3.975724e-05 -3.717898e-06 -5.991780e-07 3.993520e-05 1.010529e-04 -9.449957e-06 -1.522959e-06 1.015052e-04 > Transition dipole moment: 16 -> 21 -1.794095e-02 5.525298e-04 9.377143e-06 1.794946e-02 -4.560137e-02 1.404391e-03 2.383432e-05 4.562299e-02 > Transition dipole moment: 16 -> 22 1.292514e-04 -4.085378e-06 -1.153696e-07 1.293160e-04 3.285244e-04 -1.038400e-05 -2.932403e-07 3.286886e-04 > Transition dipole moment: 16 -> 23 -1.352077e-04 4.645709e-06 5.336684e-08 1.352875e-04 -3.436638e-04 1.180822e-05 1.356450e-07 3.438667e-04 > Transition dipole moment: 16 -> 24 1.256882e-03 -4.002794e-05 -9.430907e-07 1.257519e-03 3.194675e-03 -1.017409e-04 -2.397098e-06 3.196296e-03 > Transition dipole moment: 16 -> 25 2.258432e-04 -6.570097e-06 -8.288557e-08 2.259388e-04 5.740362e-04 -1.669952e-05 -2.106742e-07 5.742791e-04 > Transition dipole moment: 16 -> 26 1.255876e-03 -3.423861e-05 6.095045e-08 1.256342e-03 3.192118e-03 -8.702589e-05 1.549206e-07 3.193304e-03 > Transition dipole moment: 16 -> 27 -1.966178e-04 1.325468e-05 9.594803e-07 1.970664e-04 -4.997528e-04 3.369005e-05 2.438756e-06 5.008930e-04 > Transition dipole moment: 16 -> 28 2.667468e-02 -8.387226e-04 -1.916276e-05 2.668787e-02 6.780028e-02 -2.131821e-03 -4.870689e-05 6.783381e-02 > Transition dipole moment: 16 -> 29 6.745563e-03 -2.071996e-04 -4.323707e-06 6.748746e-03 1.714551e-02 -5.266491e-04 -1.098977e-05 1.715360e-02 > Transition dipole moment: 16 -> 30 2.586584e-04 5.072224e-05 6.177496e-06 2.636571e-04 6.574442e-04 1.289231e-04 1.570163e-05 6.701496e-04 > Transition dipole moment: 16 -> 31 -7.321517e-05 3.357847e-06 8.390678e-07 7.329693e-05 -1.860944e-04 8.534797e-06 2.132698e-06 1.863023e-04 > Transition dipole moment: 16 -> 32 -3.627498e-05 -5.199181e-06 -4.354547e-07 3.664826e-05 -9.220182e-05 -1.321500e-05 -1.106816e-06 9.315061e-05 > Transition dipole moment: 16 -> 33 -2.752121e-05 2.597959e-05 8.027011e-06 3.868836e-05 -6.995195e-05 6.603356e-05 2.040263e-05 9.833602e-05 > Transition dipole moment: 16 -> 34 -2.093493e-05 1.356255e-06 1.063762e-06 2.100576e-05 -5.321128e-05 3.447258e-06 2.703814e-06 5.339134e-05 > Transition dipole moment: 16 -> 35 -6.005885e-05 -2.075215e-05 -2.735896e-06 6.360190e-05 -1.526544e-04 -5.274671e-05 -6.953956e-06 1.616599e-04 > Transition dipole moment: 16 -> 36 -1.213195e-04 7.425534e-06 -1.970356e-07 1.215467e-04 -3.083635e-04 1.887383e-05 -5.008146e-07 3.089410e-04 > Transition dipole moment: 16 -> 37 -5.483637e-06 3.404914e-05 3.502485e-06 3.466528e-05 -1.393802e-05 8.654429e-05 8.902430e-06 8.811037e-05 > Transition dipole moment: 16 -> 38 3.963739e-06 -1.267275e-06 2.437684e-07 4.168529e-06 1.007482e-05 -3.221092e-06 6.195976e-07 1.059535e-05 > Transition dipole moment: 16 -> 39 1.724593e-04 1.864511e-05 2.426420e-06 1.734812e-04 4.383478e-04 4.739115e-05 6.167346e-06 4.409453e-04 > Transition dipole moment: 16 -> 40 1.913311e-03 -6.166979e-05 -1.072845e-06 1.914304e-03 4.863151e-03 -1.567490e-04 -2.726900e-06 4.865677e-03 > Transition dipole moment: 16 -> 41 2.598043e-04 8.982384e-06 1.773083e-06 2.599656e-04 6.603568e-04 2.283095e-05 4.506728e-06 6.607667e-04 > Transition dipole moment: 16 -> 42 5.583712e-05 4.762645e-05 5.273116e-06 7.357899e-05 1.419238e-04 1.210544e-04 1.340293e-05 1.870192e-04 > Transition dipole moment: 16 -> 43 -3.677648e-05 -1.386911e-06 -2.359692e-07 3.680338e-05 -9.347652e-05 -3.525176e-06 -5.997739e-07 9.354489e-05 > Transition dipole moment: 16 -> 44 7.869398e-03 -2.467046e-04 -5.569879e-06 7.873266e-03 2.000202e-02 -6.270606e-04 -1.415722e-05 2.001185e-02 > Transition dipole moment: 16 -> 45 -2.442822e-04 8.035836e-06 2.137793e-07 2.444144e-04 -6.209034e-04 2.042506e-05 5.433730e-07 6.212395e-04 > Transition dipole moment: 16 -> 46 6.002812e-05 2.109430e-05 2.415901e-06 6.367246e-05 1.525763e-04 5.361637e-05 6.140610e-06 1.618393e-04 > Transition dipole moment: 16 -> 47 9.238704e-05 -1.095796e-05 -9.419975e-07 9.303940e-05 2.348245e-04 -2.785236e-05 -2.394319e-06 2.364826e-04 > Transition dipole moment: 16 -> 48 7.761881e-04 -2.273631e-05 -1.711827e-07 7.765210e-04 1.972874e-03 -5.778994e-05 -4.351031e-07 1.973720e-03 > Transition dipole moment: 16 -> 49 -5.435853e-05 3.400221e-06 1.846346e-07 5.446508e-05 -1.381656e-04 8.642502e-06 4.692944e-07 1.384365e-04 > Transition dipole moment: 17 -> 18 8.231278e-02 1.733024e-02 5.810052e-03 8.431778e-02 2.092183e-01 4.404907e-02 1.476768e-02 2.143145e-01 > Transition dipole moment: 17 -> 19 3.280359e-05 3.084313e-04 2.257828e-05 3.109916e-04 8.337842e-05 7.839545e-04 5.738828e-05 7.904619e-04 > Transition dipole moment: 17 -> 20 -2.008592e-04 -5.508325e-04 -9.518205e-05 5.939870e-04 -5.105333e-04 -1.400077e-03 -2.419287e-04 1.509765e-03 > Transition dipole moment: 17 -> 21 9.920855e-04 2.504935e-04 3.040544e-05 1.023672e-03 2.521630e-03 6.366911e-04 7.728295e-05 2.601916e-03 > Transition dipole moment: 17 -> 22 2.462561e-04 -3.084935e-04 -1.587948e-06 3.947314e-04 6.259208e-04 -7.841125e-04 -4.036163e-06 1.003307e-03 > Transition dipole moment: 17 -> 23 -2.116266e-05 2.825016e-04 1.299736e-05 2.835912e-04 -5.379013e-05 7.180476e-04 3.303601e-05 7.208170e-04 > Transition dipole moment: 17 -> 24 1.169777e-04 -1.196818e-04 -2.246097e-06 1.673695e-04 2.973278e-04 -3.042008e-04 -5.709009e-06 4.254110e-04 > Transition dipole moment: 17 -> 25 2.371929e-04 -1.549800e-04 -8.124807e-06 2.834525e-04 6.028845e-04 -3.939199e-04 -2.065120e-05 7.204645e-04 > Transition dipole moment: 17 -> 26 3.768860e-03 2.057033e-04 1.288132e-04 3.776667e-03 9.579488e-03 5.228458e-04 3.274106e-04 9.599331e-03 > Transition dipole moment: 17 -> 27 7.580365e-03 8.080075e-04 3.537800e-04 7.631512e-03 1.926737e-02 2.053751e-03 8.992192e-04 1.939737e-02 > Transition dipole moment: 17 -> 28 -1.525149e-03 -2.605966e-04 -1.072375e-04 1.550964e-03 -3.876542e-03 -6.623707e-04 -2.725707e-04 3.942158e-03 > Transition dipole moment: 17 -> 29 3.121998e-03 5.316038e-04 2.284522e-04 3.175164e-03 7.935329e-03 1.351202e-03 5.806678e-04 8.070463e-03 > Transition dipole moment: 17 -> 30 4.868085e-02 7.016258e-03 3.022431e-03 4.927665e-02 1.237344e-01 1.783355e-02 7.682256e-03 1.252488e-01 > Transition dipole moment: 17 -> 31 -3.065010e-04 -1.064351e-04 -2.447998e-05 3.253775e-04 -7.790479e-04 -2.705311e-04 -6.222193e-05 8.270274e-04 > Transition dipole moment: 17 -> 32 -5.601808e-03 -6.818098e-04 -3.252206e-04 5.652511e-03 -1.423838e-02 -1.732988e-03 -8.266284e-04 1.436725e-02 > Transition dipole moment: 17 -> 33 -5.786826e-05 -4.707825e-05 -1.149258e-05 7.547964e-05 -1.470865e-04 -1.196610e-04 -2.921124e-05 1.918501e-04 > Transition dipole moment: 17 -> 34 -5.415577e-03 1.121373e-05 -1.395722e-04 5.417387e-03 -1.376503e-02 2.850246e-05 -3.547572e-04 1.376963e-02 > Transition dipole moment: 17 -> 35 -1.970816e-02 6.779043e-04 -1.079683e-03 1.974935e-02 -5.009315e-02 1.723061e-03 -2.744281e-03 5.019785e-02 > Transition dipole moment: 17 -> 36 -3.522352e-03 -1.002191e-03 -2.580307e-04 3.671230e-03 -8.952927e-03 -2.547315e-03 -6.558488e-04 9.331337e-03 > Transition dipole moment: 17 -> 37 9.729304e-03 8.392496e-03 1.039078e-03 1.289081e-02 2.472943e-02 2.133160e-02 2.641072e-03 3.276518e-02 > Transition dipole moment: 17 -> 38 -7.645898e-03 -5.650346e-03 -7.592020e-04 9.537429e-03 -1.943394e-02 -1.436175e-02 -1.929699e-03 2.424173e-02 > Transition dipole moment: 17 -> 39 2.020253e-02 2.341300e-03 1.260360e-03 2.037676e-02 5.134972e-02 5.950992e-03 3.203516e-03 5.179257e-02 > Transition dipole moment: 17 -> 40 -3.416111e-03 -5.047945e-04 -2.080246e-04 3.459466e-03 -8.682890e-03 -1.283060e-03 -5.287459e-04 8.793088e-03 > Transition dipole moment: 17 -> 41 1.402121e-02 1.738050e-03 8.493064e-04 1.415403e-02 3.563838e-02 4.417682e-03 2.158722e-03 3.597597e-02 > Transition dipole moment: 17 -> 42 4.108068e-02 5.484223e-03 2.560131e-03 4.152413e-02 1.044167e-01 1.393951e-02 6.507206e-03 1.055438e-01 > Transition dipole moment: 17 -> 43 -1.591481e-03 -3.037998e-04 -1.334421e-04 1.625704e-03 -4.045142e-03 -7.721823e-04 -3.391760e-04 4.132128e-03 > Transition dipole moment: 17 -> 44 9.658338e-05 7.778854e-06 4.815594e-06 9.701572e-05 2.454905e-04 1.977188e-05 1.224002e-05 2.465894e-04 > Transition dipole moment: 17 -> 45 4.665853e-04 4.075997e-05 1.877127e-05 4.687383e-04 1.185942e-03 1.036015e-04 4.771183e-05 1.191414e-03 > Transition dipole moment: 17 -> 46 1.892339e-02 2.551765e-03 1.192676e-03 1.913188e-02 4.809848e-02 6.485942e-03 3.031480e-03 4.862840e-02 > Transition dipole moment: 17 -> 47 -6.790946e-03 -8.694993e-04 -4.156026e-04 6.858987e-03 -1.726087e-02 -2.210047e-03 -1.056357e-03 1.743381e-02 > Transition dipole moment: 17 -> 48 6.537473e-04 3.539840e-05 3.996478e-05 6.559236e-04 1.661660e-03 8.997378e-05 1.015804e-04 1.667192e-03 > Transition dipole moment: 17 -> 49 1.401650e-03 3.261926e-04 1.017521e-04 1.442698e-03 3.562640e-03 8.290991e-04 2.586282e-04 3.666974e-03 > Transition dipole moment: 18 -> 19 5.280314e-05 3.350123e-04 2.515540e-05 3.400797e-04 1.342122e-04 8.515164e-04 6.393867e-05 8.643965e-04 > Transition dipole moment: 18 -> 20 -1.894714e-04 -5.412595e-04 -8.190877e-05 5.792843e-04 -4.815883e-04 -1.375745e-03 -2.081914e-04 1.472394e-03 > Transition dipole moment: 18 -> 21 1.122886e-03 2.225005e-04 1.813717e-05 1.144862e-03 2.854093e-03 5.655401e-04 4.610010e-05 2.909949e-03 > Transition dipole moment: 18 -> 22 1.953815e-04 -3.436475e-04 -4.386578e-06 3.953313e-04 4.966105e-04 -8.734651e-04 -1.114957e-05 1.004832e-03 > Transition dipole moment: 18 -> 23 -8.189127e-06 3.074550e-04 1.407318e-05 3.078859e-04 -2.081469e-05 7.814729e-04 3.577046e-05 7.825680e-04 > Transition dipole moment: 18 -> 24 1.065268e-04 -1.348596e-04 -3.970548e-06 1.719036e-04 2.707642e-04 -3.427789e-04 -1.009213e-05 4.369354e-04 > Transition dipole moment: 18 -> 25 1.769763e-04 -1.843483e-04 -1.512513e-05 2.559954e-04 4.498290e-04 -4.685666e-04 -3.844426e-05 6.506756e-04 > Transition dipole moment: 18 -> 26 4.818345e-03 2.499369e-05 8.626299e-05 4.819182e-03 1.224701e-02 6.352763e-05 2.192587e-04 1.224914e-02 > Transition dipole moment: 18 -> 27 5.675701e-03 1.548497e-04 8.255944e-05 5.678413e-03 1.442620e-02 3.935886e-04 2.098452e-04 1.443309e-02 > Transition dipole moment: 18 -> 28 -2.204259e-03 -1.755401e-04 -8.848563e-05 2.213008e-03 -5.602669e-03 -4.461785e-04 -2.249081e-04 5.624905e-03 > Transition dipole moment: 18 -> 29 4.756780e-03 3.504633e-04 1.904741e-04 4.773475e-03 1.209053e-02 8.907889e-04 4.841370e-04 1.213297e-02 > Transition dipole moment: 18 -> 30 6.720438e-02 4.322340e-03 2.392891e-03 6.738574e-02 1.708165e-01 1.098629e-02 6.082125e-03 1.712775e-01 > Transition dipole moment: 18 -> 31 -4.158533e-04 -9.787598e-05 -2.199600e-05 4.277821e-04 -1.056994e-03 -2.487760e-04 -5.590827e-05 1.087314e-03 > Transition dipole moment: 18 -> 32 -7.215425e-03 -4.427570e-04 -2.799516e-04 7.234415e-03 -1.833978e-02 -1.125376e-03 -7.115662e-04 1.838805e-02 > Transition dipole moment: 18 -> 33 -6.270445e-05 -5.032090e-05 -1.235792e-05 8.134346e-05 -1.593788e-04 -1.279030e-04 -3.141070e-05 2.067545e-04 > Transition dipole moment: 18 -> 34 -4.898686e-03 -6.793488e-05 -2.049271e-04 4.903441e-03 -1.245122e-02 -1.726733e-04 -5.208729e-04 1.246331e-02 > Transition dipole moment: 18 -> 35 -1.803050e-02 5.970418e-04 -1.330857e-03 1.808941e-02 -4.582898e-02 1.517529e-03 -3.382701e-03 4.597870e-02 > Transition dipole moment: 18 -> 36 -3.304956e-03 -1.095591e-03 -3.035840e-04 3.495028e-03 -8.400362e-03 -2.784716e-03 -7.716338e-04 8.883476e-03 > Transition dipole moment: 18 -> 37 9.243918e-03 9.105231e-03 1.181330e-03 1.302885e-02 2.349570e-02 2.314319e-02 3.002643e-03 3.311603e-02 > Transition dipole moment: 18 -> 38 -7.285846e-03 -6.135685e-03 -8.672021e-04 9.564634e-03 -1.851878e-02 -1.559536e-02 -2.204208e-03 2.431088e-02 > Transition dipole moment: 18 -> 39 2.043754e-02 2.555183e-03 1.501485e-03 2.065131e-02 5.194707e-02 6.494628e-03 3.816395e-03 5.249041e-02 > Transition dipole moment: 18 -> 40 -3.428936e-03 -5.203955e-04 -2.344167e-04 3.476113e-03 -8.715487e-03 -1.322714e-03 -5.958278e-04 8.835401e-03 > Transition dipole moment: 18 -> 41 1.427132e-02 1.753482e-03 9.514974e-04 1.441009e-02 3.627409e-02 4.456908e-03 2.418466e-03 3.662680e-02 > Transition dipole moment: 18 -> 42 4.214000e-02 5.468041e-03 2.831845e-03 4.258754e-02 1.071092e-01 1.389838e-02 7.197834e-03 1.082467e-01 > Transition dipole moment: 18 -> 43 -3.381686e-03 -3.171246e-04 -1.753555e-04 3.401047e-03 -8.595391e-03 -8.060504e-04 -4.457094e-04 8.644601e-03 > Transition dipole moment: 18 -> 44 1.081748e-04 6.364982e-06 4.974110e-06 1.084760e-04 2.749529e-04 1.617817e-05 1.264293e-05 2.757185e-04 > Transition dipole moment: 18 -> 45 3.965587e-04 3.618705e-05 1.872271e-05 3.986462e-04 1.007952e-03 9.197833e-05 4.758839e-05 1.013258e-03 > Transition dipole moment: 18 -> 46 1.738142e-02 2.948399e-03 1.467049e-03 1.769065e-02 4.417918e-02 7.494085e-03 3.728868e-03 4.496517e-02 > Transition dipole moment: 18 -> 47 -6.802936e-03 -8.427058e-04 -4.481086e-04 6.869563e-03 -1.729134e-02 -2.141945e-03 -1.138979e-03 1.746069e-02 > Transition dipole moment: 18 -> 48 6.720908e-04 2.779885e-05 4.306461e-05 6.740426e-04 1.708285e-03 7.065764e-05 1.094593e-04 1.713246e-03 > Transition dipole moment: 18 -> 49 1.423215e-03 3.298875e-04 1.091216e-04 1.465017e-03 3.617452e-03 8.384905e-04 2.773596e-04 3.723702e-03 > Transition dipole moment: 19 -> 20 -7.592110e-06 -1.314861e-06 1.323622e-06 7.817990e-06 -1.929722e-05 -3.342045e-06 3.364313e-06 1.987135e-05 > Transition dipole moment: 19 -> 21 7.840753e-05 -2.726070e-05 -9.338960e-06 8.353504e-05 1.992921e-04 -6.928981e-05 -2.373727e-05 2.123249e-04 > Transition dipole moment: 19 -> 22 1.398313e-06 1.340205e-06 3.472016e-08 1.937172e-06 3.554158e-06 3.406462e-06 8.824986e-08 4.923800e-06 > Transition dipole moment: 19 -> 23 6.425914e-06 -3.036680e-07 -2.179994e-07 6.436778e-06 1.633305e-05 -7.718472e-07 -5.540994e-07 1.636066e-05 > Transition dipole moment: 19 -> 24 2.564590e-07 2.725855e-07 4.829980e-08 3.773685e-07 6.518539e-07 6.928435e-07 1.227659e-07 9.591752e-07 > Transition dipole moment: 19 -> 25 -4.565106e-06 2.983643e-06 7.596532e-07 5.506305e-06 -1.160334e-05 7.583665e-06 1.930846e-06 1.399563e-05 > Transition dipole moment: 19 -> 26 -4.365831e-05 3.084109e-05 7.591587e-06 5.398938e-05 -1.109684e-04 7.839026e-05 1.929589e-05 1.372273e-04 > Transition dipole moment: 19 -> 27 -1.643736e-05 2.316860e-05 2.096600e-06 2.848450e-05 -4.177962e-05 5.888871e-05 5.329026e-06 7.240038e-05 > Transition dipole moment: 19 -> 28 3.069902e-06 -6.881204e-06 -5.643714e-07 7.556043e-06 7.802914e-06 -1.749028e-05 -1.434489e-06 1.920555e-05 > Transition dipole moment: 19 -> 29 -1.948571e-06 1.584914e-05 1.705800e-06 1.605933e-05 -4.952775e-06 4.028450e-05 4.335712e-06 4.081874e-05 > Transition dipole moment: 19 -> 30 -3.974655e-05 2.070438e-04 2.136310e-05 2.119040e-04 -1.010257e-04 5.262530e-04 5.429959e-05 5.386064e-04 > Transition dipole moment: 19 -> 31 -1.814698e-04 1.298418e-05 2.092190e-06 1.819458e-04 -4.612504e-04 3.300250e-05 5.317817e-06 4.624601e-04 > Transition dipole moment: 19 -> 32 3.977459e-06 -2.158177e-05 -3.392812e-06 2.220595e-05 1.010969e-05 -5.485540e-05 -8.623670e-06 5.644190e-05 > Transition dipole moment: 19 -> 33 -3.367339e-04 8.908347e-05 2.562234e-05 3.492594e-04 -8.558924e-04 2.264276e-04 6.512550e-05 8.877289e-04 > Transition dipole moment: 19 -> 34 5.455381e-06 -1.747252e-05 -4.061907e-06 1.874964e-05 1.386620e-05 -4.441072e-05 -1.032434e-05 4.765685e-05 > Transition dipole moment: 19 -> 35 5.902110e-06 -8.464996e-05 -6.450219e-06 8.510027e-05 1.500167e-05 -2.151588e-04 -1.639482e-05 2.163033e-04 > Transition dipole moment: 19 -> 36 -8.523110e-06 -1.113864e-05 -1.412825e-06 1.409641e-05 -2.166359e-05 -2.831161e-05 -3.591043e-06 3.582951e-05 > Transition dipole moment: 19 -> 37 4.487104e-05 6.418363e-05 7.089270e-06 7.863337e-05 1.140508e-04 1.631386e-04 1.801913e-05 1.998661e-04 > Transition dipole moment: 19 -> 38 2.776886e-05 8.649371e-06 1.867106e-06 2.914459e-05 7.058141e-05 2.198451e-05 4.745710e-06 7.407817e-05 > Transition dipole moment: 19 -> 39 -5.164927e-06 8.738234e-05 8.630149e-06 8.795925e-05 -1.312794e-05 2.221038e-04 2.193565e-05 2.235702e-04 > Transition dipole moment: 19 -> 40 -2.647970e-06 -7.181878e-06 1.175356e-06 7.744197e-06 -6.730471e-06 -1.825452e-05 2.987459e-06 1.968379e-05 > Transition dipole moment: 19 -> 41 4.207046e-07 5.839164e-05 5.623305e-06 5.866330e-05 1.069325e-06 1.484168e-04 1.429302e-05 1.491073e-04 > Transition dipole moment: 19 -> 42 8.999161e-07 1.636033e-04 1.390345e-05 1.641955e-04 2.287359e-06 4.158382e-04 3.533904e-05 4.173433e-04 > Transition dipole moment: 19 -> 43 -3.252362e-06 -8.619774e-06 -7.913296e-07 9.246867e-06 -8.266681e-06 -2.190928e-05 -2.011360e-06 2.350320e-05 > Transition dipole moment: 19 -> 44 3.244551e-07 5.163255e-07 1.089201e-07 6.194568e-07 8.246829e-07 1.312369e-06 2.768473e-07 1.574502e-06 > Transition dipole moment: 19 -> 45 -1.054013e-07 1.154983e-06 8.918859e-08 1.163206e-06 -2.679035e-07 2.935673e-06 2.266948e-07 2.956576e-06 > Transition dipole moment: 19 -> 46 3.816944e-06 7.616422e-05 6.429551e-06 7.653037e-05 9.701705e-06 1.935902e-04 1.634229e-05 1.945208e-04 > Transition dipole moment: 19 -> 47 -1.850112e-06 -2.559155e-05 -1.841672e-06 2.572434e-05 -4.702517e-06 -6.504723e-05 -4.681065e-06 6.538477e-05 > Transition dipole moment: 19 -> 48 -1.179838e-06 5.153284e-06 1.165810e-06 5.413637e-06 -2.998849e-06 1.309834e-05 2.963194e-06 1.376010e-05 > Transition dipole moment: 19 -> 49 4.406732e-07 4.326764e-06 9.908553e-08 4.350276e-06 1.120080e-06 1.099754e-05 2.518503e-07 1.105730e-05 > Transition dipole moment: 20 -> 21 1.673987e-05 -6.751326e-05 -2.298525e-06 6.959559e-05 4.254851e-05 -1.716016e-04 -5.842268e-06 1.768944e-04 > Transition dipole moment: 20 -> 22 -4.640544e-06 1.494599e-06 4.555760e-07 4.896532e-06 -1.179509e-05 3.798893e-06 1.157959e-06 1.244574e-05 > Transition dipole moment: 20 -> 23 6.450225e-07 -1.246460e-06 -7.668978e-08 1.405560e-06 1.639484e-06 -3.168187e-06 -1.949260e-07 3.572578e-06 > Transition dipole moment: 20 -> 24 6.896864e-07 4.624318e-07 -1.727440e-09 8.303694e-07 1.753008e-06 1.175385e-06 -4.390715e-09 2.110589e-06 > Transition dipole moment: 20 -> 25 -5.356289e-07 1.697213e-06 2.698770e-07 1.800073e-06 -1.361433e-06 4.313885e-06 6.859591e-07 4.575330e-06 > Transition dipole moment: 20 -> 26 -4.355664e-06 -1.337957e-05 -2.830920e-06 1.435266e-05 -1.107100e-05 -3.400749e-05 -7.195483e-06 3.648084e-05 > Transition dipole moment: 20 -> 27 -1.943036e-04 -1.811971e-05 -1.716738e-06 1.951542e-04 -4.938705e-04 -4.605571e-05 -4.363513e-06 4.960325e-04 > Transition dipole moment: 20 -> 28 1.908309e-05 5.215775e-06 3.192190e-07 1.978562e-05 4.850439e-05 1.325718e-05 8.113739e-07 5.029003e-05 > Transition dipole moment: 20 -> 29 -3.866759e-05 -1.345931e-05 -6.358939e-07 4.094802e-05 -9.828324e-05 -3.421016e-05 -1.616282e-06 1.040795e-04 > Transition dipole moment: 20 -> 30 -5.043703e-04 -1.503446e-04 -2.749476e-06 5.263083e-04 -1.281982e-03 -3.821379e-04 -6.988474e-06 1.337743e-03 > Transition dipole moment: 20 -> 31 9.573942e-06 2.980990e-06 -1.104908e-06 1.008799e-05 2.433454e-05 7.576921e-06 -2.808397e-06 2.564111e-05 > Transition dipole moment: 20 -> 32 -1.288669e-04 2.978750e-05 6.219083e-06 1.324109e-04 -3.275469e-04 7.571229e-05 1.580734e-05 3.365549e-04 > Transition dipole moment: 20 -> 33 1.207459e-05 -3.752197e-07 -2.957504e-06 1.243718e-05 3.069055e-05 -9.537137e-07 -7.517226e-06 3.161215e-05 > Transition dipole moment: 20 -> 34 -3.076361e-04 9.684074e-05 3.143846e-05 3.240471e-04 -7.819332e-04 2.461447e-04 7.990860e-05 8.236456e-04 > Transition dipole moment: 20 -> 35 1.011708e-04 7.317609e-05 7.456892e-06 1.250835e-04 2.571505e-04 1.859951e-04 1.895353e-05 3.179305e-04 > Transition dipole moment: 20 -> 36 3.159656e-05 2.106420e-06 1.137782e-06 3.168713e-05 8.031046e-05 5.353988e-06 2.891953e-06 8.054067e-05 > Transition dipole moment: 20 -> 37 -5.301213e-05 -7.309808e-05 -7.045016e-06 9.057178e-05 -1.347434e-04 -1.857968e-04 -1.790665e-05 2.302105e-04 > Transition dipole moment: 20 -> 38 5.878686e-05 7.129725e-05 7.409651e-06 9.270435e-05 1.494213e-04 1.812196e-04 1.883346e-05 2.356310e-04 > Transition dipole moment: 20 -> 39 -8.584144e-05 -7.483556e-05 -4.987236e-06 1.139912e-04 -2.181872e-04 -1.902131e-04 -1.267629e-05 2.897367e-04 > Transition dipole moment: 20 -> 40 7.545368e-06 1.147903e-05 3.644207e-06 1.421200e-05 1.917842e-05 2.917680e-05 9.262652e-06 3.612331e-05 > Transition dipole moment: 20 -> 41 -2.752388e-05 -8.491720e-05 -1.443871e-05 9.042661e-05 -6.995875e-05 -2.158380e-04 -3.669954e-05 2.298416e-04 > Transition dipole moment: 20 -> 42 -1.160380e-04 -2.195661e-04 -3.260106e-05 2.504734e-04 -2.949393e-04 -5.580816e-04 -8.286365e-05 6.366401e-04 > Transition dipole moment: 20 -> 43 -3.285509e-05 1.205208e-05 1.552317e-06 3.503027e-05 -8.350933e-05 3.063334e-05 3.945597e-06 8.903807e-05 > Transition dipole moment: 20 -> 44 7.464592e-08 -3.627650e-07 -1.666127e-08 3.707399e-07 1.897310e-07 -9.220570e-07 -4.234872e-08 9.423271e-07 > Transition dipole moment: 20 -> 45 -2.411874e-07 -1.151893e-06 -9.953228e-08 1.181073e-06 -6.130373e-07 -2.927819e-06 -2.529859e-07 3.001990e-06 > Transition dipole moment: 20 -> 46 -1.715263e-05 -1.064143e-04 -1.645302e-05 1.090363e-04 -4.359766e-05 -2.704783e-04 -4.181941e-05 2.771428e-04 > Transition dipole moment: 20 -> 47 1.409634e-05 4.334594e-05 7.941550e-06 4.626711e-05 3.582932e-05 1.101744e-04 2.018541e-05 1.175993e-04 > Transition dipole moment: 20 -> 48 -1.937882e-06 -5.318979e-06 -4.059570e-07 5.675537e-06 -4.925604e-06 -1.351950e-05 -1.031840e-06 1.442578e-05 > Transition dipole moment: 20 -> 49 -7.173259e-06 -5.598180e-06 -3.063890e-07 9.104347e-06 -1.823261e-05 -1.422916e-05 -7.787632e-07 2.314095e-05 > Transition dipole moment: 21 -> 22 3.955583e-05 3.804915e-04 -5.289520e-06 3.825786e-04 1.005409e-04 9.671131e-04 -1.344462e-05 9.724181e-04 > Transition dipole moment: 21 -> 23 8.970996e-04 -2.855590e-03 -1.309119e-04 2.996050e-03 2.280200e-03 -7.258186e-03 -3.327450e-04 7.615202e-03 > Transition dipole moment: 21 -> 24 1.253597e-03 -3.722308e-03 -1.849293e-04 3.932084e-03 3.186328e-03 -9.461166e-03 -4.700436e-04 9.994363e-03 > Transition dipole moment: 21 -> 25 -6.940035e-04 4.171284e-03 1.505435e-04 4.231302e-03 -1.763981e-03 1.060235e-02 3.826435e-04 1.075490e-02 > Transition dipole moment: 21 -> 26 2.943822e-03 1.264045e-02 3.446090e-04 1.298329e-02 7.482451e-03 3.212884e-02 8.759089e-04 3.300025e-02 > Transition dipole moment: 21 -> 27 2.009505e-04 1.428608e-03 -4.954018e-05 1.443522e-03 5.107653e-04 3.631161e-03 -1.259186e-04 3.669069e-03 > Transition dipole moment: 21 -> 28 7.086150e-04 -4.795336e-03 -1.563863e-04 4.849932e-03 1.801120e-03 -1.218853e-02 -3.974945e-04 1.232730e-02 > Transition dipole moment: 21 -> 29 1.860025e-03 -4.375397e-03 -3.481878e-04 4.767077e-03 4.727712e-03 -1.112115e-02 -8.850054e-04 1.211670e-02 > Transition dipole moment: 21 -> 30 7.489639e-03 1.239830e-02 -1.385094e-03 1.455098e-02 1.903677e-02 3.151333e-02 -3.520557e-03 3.698490e-02 > Transition dipole moment: 21 -> 31 -6.212155e-04 2.439502e-03 1.285309e-04 2.520634e-03 -1.578973e-03 6.200596e-03 3.266929e-04 6.406814e-03 > Transition dipole moment: 21 -> 32 -9.732366e-04 -3.323976e-04 1.745984e-04 1.043150e-03 -2.473721e-03 -8.448707e-04 4.437850e-04 2.651424e-03 > Transition dipole moment: 21 -> 33 5.793959e-06 -1.006898e-03 -1.812286e-05 1.007077e-03 1.472678e-05 -2.559279e-03 -4.606371e-05 2.559736e-03 > Transition dipole moment: 21 -> 34 -6.311289e-04 -6.346377e-04 1.037652e-04 9.010305e-04 -1.604170e-03 -1.613089e-03 2.637449e-04 2.290192e-03 > Transition dipole moment: 21 -> 35 -1.854286e-03 -1.203801e-03 3.113322e-04 2.232587e-03 -4.713127e-03 -3.059758e-03 7.913278e-04 5.674670e-03 > Transition dipole moment: 21 -> 36 -1.548025e-03 3.587102e-03 2.343624e-04 3.913900e-03 -3.934688e-03 9.117507e-03 5.956899e-04 9.948143e-03 > Transition dipole moment: 21 -> 37 4.855053e-04 2.300412e-03 -7.148599e-05 2.352174e-03 1.234032e-03 5.847066e-03 -1.816993e-04 5.978631e-03 > Transition dipole moment: 21 -> 38 -5.259032e-04 -1.222397e-03 9.460792e-05 1.334084e-03 -1.336713e-03 -3.107025e-03 2.404694e-04 3.390904e-03 > Transition dipole moment: 21 -> 39 3.562360e-03 3.826941e-03 -6.328126e-04 5.266530e-03 9.054619e-03 9.727115e-03 -1.608449e-03 1.338619e-02 > Transition dipole moment: 21 -> 40 1.667782e-02 -5.475586e-02 -2.495780e-03 5.729383e-02 4.239081e-02 -1.391756e-01 -6.343642e-03 1.456264e-01 > Transition dipole moment: 21 -> 41 1.541287e-03 -2.878125e-03 -3.687399e-04 3.285595e-03 3.917561e-03 -7.315465e-03 -9.372436e-04 8.351152e-03 > Transition dipole moment: 21 -> 42 3.857306e-03 1.450833e-03 -5.924369e-04 4.163497e-03 9.804297e-03 3.687650e-03 -1.505825e-03 1.058256e-02 > Transition dipole moment: 21 -> 43 -2.239850e-04 -2.301438e-04 3.882689e-05 3.234856e-04 -5.693131e-04 -5.849672e-04 9.868814e-05 8.222186e-04 > Transition dipole moment: 21 -> 44 1.703489e-05 -4.447741e-04 -2.243592e-05 4.456653e-04 4.329838e-05 -1.130503e-03 -5.702643e-05 1.132768e-03 > Transition dipole moment: 21 -> 45 5.217769e-06 3.893317e-04 1.164186e-05 3.895406e-04 1.326225e-05 9.895826e-04 2.959066e-05 9.901137e-04 > Transition dipole moment: 21 -> 46 1.378322e-03 1.721138e-03 -2.298493e-04 2.216962e-03 3.503347e-03 4.374698e-03 -5.842188e-04 5.634956e-03 > Transition dipole moment: 21 -> 47 3.520950e-04 -1.289478e-03 -5.653138e-05 1.337879e-03 8.949364e-04 -3.277526e-03 -1.436885e-04 3.400549e-03 > Transition dipole moment: 21 -> 48 4.389201e-03 -1.415028e-02 -6.622761e-04 1.483018e-02 1.115624e-02 -3.596644e-02 -1.683338e-03 3.769456e-02 > Transition dipole moment: 21 -> 49 1.973625e-04 2.130114e-04 2.739720e-06 2.904020e-04 5.016454e-04 5.414211e-04 6.963676e-06 7.381283e-04 > Transition dipole moment: 22 -> 23 -1.301010e-06 7.863572e-06 5.870428e-07 7.992059e-06 -3.306838e-06 1.998721e-05 1.492114e-06 2.031379e-05 > Transition dipole moment: 22 -> 24 1.433385e-05 8.740409e-06 -5.423675e-07 1.679726e-05 3.643301e-05 2.221591e-05 -1.378561e-06 4.269439e-05 > Transition dipole moment: 22 -> 25 9.579330e-05 5.805221e-05 7.470980e-07 1.120133e-04 2.434823e-04 1.475540e-04 1.898934e-06 2.847094e-04 > Transition dipole moment: 22 -> 26 1.130012e-03 1.195710e-03 7.631534e-05 1.646959e-03 2.872205e-03 3.039193e-03 1.939743e-04 4.186154e-03 > Transition dipole moment: 22 -> 27 1.131811e-04 -1.040371e-04 -1.890486e-05 1.548905e-04 2.876778e-04 -2.644359e-04 -4.805137e-05 3.936925e-04 > Transition dipole moment: 22 -> 28 -5.738604e-05 4.103376e-05 9.487717e-06 7.118247e-05 -1.458608e-04 1.042974e-04 2.411538e-05 1.809278e-04 > Transition dipole moment: 22 -> 29 1.339595e-04 -6.634578e-05 -1.966196e-05 1.507763e-04 3.404911e-04 -1.686342e-04 -4.997573e-05 3.832352e-04 > Transition dipole moment: 22 -> 30 1.634451e-03 -1.234650e-03 -2.894790e-04 2.068716e-03 4.154360e-03 -3.138168e-03 -7.357823e-04 5.258154e-03 > Transition dipole moment: 22 -> 31 -7.524236e-06 7.748393e-06 1.917797e-06 1.096949e-05 -1.912470e-05 1.969446e-05 4.874556e-06 2.788166e-05 > Transition dipole moment: 22 -> 32 -1.658566e-04 1.108165e-04 2.697408e-05 2.012866e-04 -4.215655e-04 2.816675e-04 6.856128e-05 5.116197e-04 > Transition dipole moment: 22 -> 33 -9.005789e-06 2.312954e-06 6.555856e-07 9.321147e-06 -2.289044e-05 5.878943e-06 1.666333e-06 2.369200e-05 > Transition dipole moment: 22 -> 34 -1.098733e-04 8.513543e-05 1.852313e-05 1.402259e-04 -2.792702e-04 2.163927e-04 4.708112e-05 3.564187e-04 > Transition dipole moment: 22 -> 35 -3.576187e-04 2.879311e-04 5.487618e-05 4.623925e-04 -9.089763e-04 7.318480e-04 1.394814e-04 1.175285e-03 > Transition dipole moment: 22 -> 36 -5.146100e-05 2.747177e-05 9.118446e-06 5.904303e-05 -1.308008e-04 6.982629e-05 2.317678e-05 1.500724e-04 > Transition dipole moment: 22 -> 37 1.588596e-04 -9.520890e-05 -2.528268e-05 1.869233e-04 4.037809e-04 -2.419969e-04 -6.426218e-05 4.751118e-04 > Transition dipole moment: 22 -> 38 -1.326987e-04 7.636824e-05 2.041089e-05 1.544592e-04 -3.372864e-04 1.941087e-04 5.187931e-05 3.925962e-04 > Transition dipole moment: 22 -> 39 6.767509e-04 -4.904626e-04 -1.176333e-04 8.440278e-04 1.720130e-03 -1.246632e-03 -2.989942e-04 2.145305e-03 > Transition dipole moment: 22 -> 40 -5.055573e-05 1.142210e-04 9.874906e-06 1.252990e-04 -1.284999e-04 2.903210e-04 2.509951e-05 3.184784e-04 > Transition dipole moment: 22 -> 41 7.478412e-05 -3.787949e-04 -5.176820e-05 3.895615e-04 1.900823e-04 -9.628008e-04 -1.315817e-04 9.901669e-04 > Transition dipole moment: 22 -> 42 6.520985e-04 -4.538800e-04 -9.347107e-05 7.999852e-04 1.657469e-03 -1.153648e-03 -2.375798e-04 2.033360e-03 > Transition dipole moment: 22 -> 43 -3.805043e-05 3.355619e-05 7.244256e-06 5.124775e-05 -9.671457e-05 8.529133e-05 1.841307e-05 1.302588e-04 > Transition dipole moment: 22 -> 44 2.410300e-06 -8.695698e-07 -2.508457e-07 2.574611e-06 6.126374e-06 -2.210227e-06 -6.375864e-07 6.544010e-06 > Transition dipole moment: 22 -> 45 4.638259e-06 -6.465283e-06 -1.074617e-06 8.029204e-06 1.178928e-05 -1.643311e-05 -2.731406e-06 2.040821e-05 > Transition dipole moment: 22 -> 46 2.845400e-04 -2.394137e-04 -4.601879e-05 3.746995e-04 7.232288e-04 -6.085291e-04 -1.169681e-04 9.523912e-04 > Transition dipole moment: 22 -> 47 -1.412372e-05 4.357844e-05 1.949073e-06 4.585149e-05 -3.589892e-05 1.107654e-04 4.954049e-06 1.165429e-04 > Transition dipole moment: 22 -> 48 1.920120e-06 1.023930e-05 -4.111597e-07 1.042589e-05 4.880460e-06 2.602572e-05 -1.045064e-06 2.649998e-05 > Transition dipole moment: 22 -> 49 4.658916e-05 4.448225e-05 3.366084e-06 6.450234e-05 1.184179e-04 1.130626e-04 8.555734e-06 1.639486e-04 > Transition dipole moment: 23 -> 24 6.679595e-06 -2.656397e-05 -9.892430e-07 2.740876e-05 1.697784e-05 -6.751889e-05 -2.514405e-06 6.966613e-05 > Transition dipole moment: 23 -> 25 -7.739991e-07 6.248330e-05 4.931383e-06 6.268238e-05 -1.967310e-06 1.588167e-04 1.253433e-05 1.593227e-04 > Transition dipole moment: 23 -> 26 1.745958e-04 5.331776e-04 5.205336e-05 5.634462e-04 4.437782e-04 1.355203e-03 1.323065e-04 1.432138e-03 > Transition dipole moment: 23 -> 27 -1.420468e-05 2.751284e-05 1.363061e-06 3.099334e-05 -3.610469e-05 6.993067e-05 3.464557e-06 7.877722e-05 > Transition dipole moment: 23 -> 28 1.466212e-05 -4.846567e-05 -2.621500e-06 5.070277e-05 3.726740e-05 -1.231875e-04 -6.663191e-06 1.288736e-04 > Transition dipole moment: 23 -> 29 -4.253193e-06 -1.458872e-05 2.712425e-07 1.519848e-05 -1.081054e-05 -3.708083e-05 6.894297e-07 3.863070e-05 > Transition dipole moment: 23 -> 30 -1.736085e-04 3.048612e-04 2.173138e-05 3.515004e-04 -4.412688e-04 7.748802e-04 5.523567e-05 8.934251e-04 > Transition dipole moment: 23 -> 31 -2.223484e-07 1.973467e-05 1.034674e-06 1.976302e-05 -5.651533e-07 5.016053e-05 2.629880e-06 5.023260e-05 > Transition dipole moment: 23 -> 32 1.367523e-05 -2.885702e-05 -2.244612e-06 3.201215e-05 3.475898e-05 -7.334724e-05 -5.705237e-06 8.136678e-05 > Transition dipole moment: 23 -> 33 -1.169265e-05 -5.868317e-06 6.578744e-07 1.309916e-05 -2.971975e-05 -1.491578e-05 1.672150e-06 3.329474e-05 > Transition dipole moment: 23 -> 34 1.087614e-05 -2.405532e-05 -1.563640e-06 2.644606e-05 2.764440e-05 -6.114255e-05 -3.974376e-06 6.721919e-05 > Transition dipole moment: 23 -> 35 4.268005e-05 -9.804069e-05 -5.805411e-06 1.070853e-04 1.084819e-04 -2.491946e-04 -1.475589e-05 2.721838e-04 > Transition dipole moment: 23 -> 36 -1.036154e-05 2.048334e-05 5.123101e-07 2.296064e-05 -2.633640e-05 5.206347e-05 1.302163e-06 5.836015e-05 > Transition dipole moment: 23 -> 37 6.873368e-06 6.203559e-05 5.328800e-06 6.264227e-05 1.747036e-05 1.576788e-04 1.354446e-05 1.592208e-04 > Transition dipole moment: 23 -> 38 2.216832e-05 -1.889694e-05 -5.816800e-07 2.913532e-05 5.634626e-05 -4.803123e-05 -1.478483e-06 7.405461e-05 > Transition dipole moment: 23 -> 39 -6.326005e-05 1.270094e-04 9.423505e-06 1.422041e-04 -1.607910e-04 3.228257e-04 2.395217e-05 3.614469e-04 > Transition dipole moment: 23 -> 40 1.418528e-04 -4.584193e-04 -2.108285e-05 4.803280e-04 3.605540e-04 -1.165186e-03 -5.358726e-05 1.220872e-03 > Transition dipole moment: 23 -> 41 -4.223500e-05 -3.108470e-05 -4.466906e-06 5.263085e-05 -1.073507e-04 -7.900944e-05 -1.135374e-05 1.337743e-04 > Transition dipole moment: 23 -> 42 -4.380586e-05 1.897146e-04 1.235877e-05 1.950982e-04 -1.113434e-04 4.822065e-04 3.141288e-05 4.958903e-04 > Transition dipole moment: 23 -> 43 3.375984e-06 -1.079990e-05 -7.098512e-07 1.133751e-05 8.580898e-06 -2.745062e-05 -1.804262e-06 2.881707e-05 > Transition dipole moment: 23 -> 44 3.258251e-08 -3.386808e-06 -1.513669e-07 3.390345e-06 8.281648e-08 -8.608409e-06 -3.847365e-07 8.617400e-06 > Transition dipole moment: 23 -> 45 3.628457e-07 3.880807e-06 1.728898e-07 3.901565e-06 9.222618e-07 9.864029e-06 4.394420e-07 9.916791e-06 > Transition dipole moment: 23 -> 46 -2.724099e-05 8.937974e-05 5.309836e-06 9.358955e-05 -6.923971e-05 2.271807e-04 1.349626e-05 2.378810e-04 > Transition dipole moment: 23 -> 47 6.363963e-06 -3.104820e-05 -1.163826e-06 3.171506e-05 1.617558e-05 -7.891666e-05 -2.958151e-06 8.061166e-05 > Transition dipole moment: 23 -> 48 3.427723e-05 -1.137936e-04 -5.236630e-06 1.189594e-04 8.712404e-05 -2.892346e-04 -1.331019e-05 3.023647e-04 > Transition dipole moment: 23 -> 49 7.281544e-06 2.319164e-05 2.125909e-06 2.440067e-05 1.850784e-05 5.894728e-05 5.403523e-06 6.202032e-05 > Transition dipole moment: 24 -> 25 9.091185e-05 1.802292e-04 1.257425e-05 2.022515e-04 2.310749e-04 4.580971e-04 3.196056e-05 5.140720e-04 > Transition dipole moment: 24 -> 26 1.409412e-03 2.388174e-03 2.097984e-04 2.780977e-03 3.582370e-03 6.070133e-03 5.332543e-04 7.068539e-03 > Transition dipole moment: 24 -> 27 3.457038e-05 -7.220659e-05 -1.411394e-05 8.129026e-05 8.786917e-05 -1.835309e-04 -3.587406e-05 2.066193e-04 > Transition dipole moment: 24 -> 28 1.637198e-05 -3.424401e-05 3.115139e-06 3.808409e-05 4.161343e-05 -8.703960e-05 7.917895e-06 9.680012e-05 > Transition dipole moment: 24 -> 29 9.602630e-05 -7.684754e-05 -1.343889e-05 1.237223e-04 2.440746e-04 -1.953270e-04 -3.415825e-05 3.144707e-04 > Transition dipole moment: 24 -> 30 7.587670e-04 -7.210831e-04 -1.887455e-04 1.063632e-03 1.928594e-03 -1.832811e-03 -4.797434e-04 2.703483e-03 > Transition dipole moment: 24 -> 31 -8.531764e-06 3.732627e-05 3.001069e-06 3.840635e-05 -2.168559e-05 9.487394e-05 7.627957e-06 9.761923e-05 > Transition dipole moment: 24 -> 32 -8.654738e-05 6.109174e-05 1.686124e-05 1.072705e-04 -2.199816e-04 1.552797e-04 4.285700e-05 2.726544e-04 > Transition dipole moment: 24 -> 33 -3.043673e-07 -1.345379e-05 -5.275111e-07 1.346757e-05 -7.736247e-07 -3.419614e-05 -1.340800e-06 3.423115e-05 > Transition dipole moment: 24 -> 34 -6.010707e-05 5.003721e-05 1.286407e-05 7.925949e-05 -1.527770e-04 1.271819e-04 3.269720e-05 2.014576e-04 > Transition dipole moment: 24 -> 35 -1.658431e-04 1.515130e-04 3.485476e-05 2.273213e-04 -4.215312e-04 3.851077e-04 8.859198e-05 5.777933e-04 > Transition dipole moment: 24 -> 36 -7.540926e-05 1.044618e-04 9.929440e-06 1.292185e-04 -1.916713e-04 2.655155e-04 2.523813e-05 3.284407e-04 > Transition dipole moment: 24 -> 37 7.469332e-05 -3.013033e-05 -1.481441e-05 8.189259e-05 1.898515e-04 -7.658368e-05 -3.765447e-05 2.081502e-04 > Transition dipole moment: 24 -> 38 -6.811455e-05 2.441327e-05 1.166846e-05 7.329224e-05 -1.731299e-04 6.205236e-05 2.965828e-05 1.862903e-04 > Transition dipole moment: 24 -> 39 3.360375e-04 -2.715305e-04 -7.454315e-05 4.384138e-04 8.541222e-04 -6.901618e-04 -1.894698e-04 1.114337e-03 > Transition dipole moment: 24 -> 40 1.746658e-04 -5.401289e-04 -2.105972e-05 5.680589e-04 4.439562e-04 -1.372871e-03 -5.352847e-05 1.443862e-03 > Transition dipole moment: 24 -> 41 -8.620433e-05 -4.967079e-04 -5.919347e-05 5.075961e-04 -2.191096e-04 -1.262506e-03 -1.504548e-04 1.290181e-03 > Transition dipole moment: 24 -> 42 3.549088e-04 -2.012259e-04 -5.525469e-05 4.117101e-04 9.020883e-04 -5.114654e-04 -1.404434e-04 1.046463e-03 > Transition dipole moment: 24 -> 43 -1.920406e-05 1.823925e-05 4.622307e-06 2.688553e-05 -4.881186e-05 4.635956e-05 1.174874e-05 6.833622e-05 > Transition dipole moment: 24 -> 44 1.241814e-05 -6.153087e-06 -4.294250e-07 1.386561e-05 3.156377e-05 -1.563959e-05 -1.091490e-06 3.524287e-05 > Transition dipole moment: 24 -> 45 1.223579e-06 -1.399013e-06 -6.855541e-07 1.981001e-06 3.110027e-06 -3.555937e-06 -1.742505e-06 5.035204e-06 > Transition dipole moment: 24 -> 46 1.354511e-04 -1.278428e-04 -2.972205e-05 1.886112e-04 3.442825e-04 -3.249441e-04 -7.554593e-05 4.794020e-04 > Transition dipole moment: 24 -> 47 6.466655e-06 1.943467e-05 2.025853e-06 2.058223e-05 1.643660e-05 4.939802e-05 5.149206e-06 5.231482e-05 > Transition dipole moment: 24 -> 48 5.067898e-05 -1.560543e-04 -7.888514e-06 1.642666e-04 1.288131e-04 -3.966505e-04 -2.005061e-05 4.175242e-04 > Transition dipole moment: 24 -> 49 5.730441e-05 9.124429e-05 8.469493e-06 1.080789e-04 1.456533e-04 2.319199e-04 2.152731e-05 2.747092e-04 > Transition dipole moment: 25 -> 26 1.125826e-02 2.001036e-02 1.933340e-03 2.304128e-02 2.861564e-02 5.086127e-02 4.914062e-03 5.856511e-02 > Transition dipole moment: 25 -> 27 3.919362e-05 -6.291141e-04 -8.846245e-05 6.365110e-04 9.962027e-05 -1.599049e-03 -2.248492e-04 1.617850e-03 > Transition dipole moment: 25 -> 28 -1.287346e-04 1.403913e-04 2.638484e-05 1.922979e-04 -3.272109e-04 3.568392e-04 6.706360e-05 4.887727e-04 > Transition dipole moment: 25 -> 29 2.633832e-04 -5.428043e-05 -4.223674e-05 2.722150e-04 6.694533e-04 -1.379671e-04 -1.073551e-04 6.919016e-04 > Transition dipole moment: 25 -> 30 2.447381e-03 -5.546202e-03 -1.000420e-03 6.144173e-03 6.220624e-03 -1.409704e-02 -2.542813e-03 1.561693e-02 > Transition dipole moment: 25 -> 31 1.475030e-04 5.789451e-05 1.123348e-05 1.588556e-04 3.749154e-04 1.471532e-04 2.855267e-05 4.037708e-04 > Transition dipole moment: 25 -> 32 -3.039384e-04 3.585514e-04 7.932612e-05 4.766868e-04 -7.725345e-04 9.113470e-04 2.016269e-04 1.211617e-03 > Transition dipole moment: 25 -> 33 -1.001297e-05 -1.082507e-05 -2.211317e-06 1.491079e-05 -2.545044e-05 -2.751459e-05 -5.620609e-06 3.789946e-05 > Transition dipole moment: 25 -> 34 -1.897182e-04 3.463582e-04 6.530297e-05 4.002768e-04 -4.822157e-04 8.803549e-04 1.659836e-04 1.017402e-03 > Transition dipole moment: 25 -> 35 -5.212152e-04 9.246538e-04 1.753776e-04 1.075829e-03 -1.324797e-03 2.350236e-03 4.457655e-04 2.734484e-03 > Transition dipole moment: 25 -> 36 -7.261456e-05 8.308425e-05 2.777601e-05 1.137865e-04 -1.845678e-04 2.111791e-04 7.059958e-05 2.892166e-04 > Transition dipole moment: 25 -> 37 3.064302e-04 -3.695848e-04 -7.806603e-05 4.864018e-04 7.788680e-04 -9.393911e-04 -1.984241e-04 1.236310e-03 > Transition dipole moment: 25 -> 38 -2.942902e-04 1.967686e-04 5.366743e-05 3.580570e-04 -7.480113e-04 5.001359e-04 1.364090e-04 9.100902e-04 > Transition dipole moment: 25 -> 39 1.165910e-03 -1.901612e-03 -3.751474e-04 2.261904e-03 2.963447e-03 -4.833417e-03 -9.535298e-04 5.749188e-03 > Transition dipole moment: 25 -> 40 -1.553226e-04 9.234482e-04 6.645059e-05 9.387744e-04 -3.947908e-04 2.347172e-03 1.689006e-04 2.386127e-03 > Transition dipole moment: 25 -> 41 -1.332271e-03 -3.729244e-03 -4.263972e-04 3.982966e-03 -3.386295e-03 -9.478794e-03 -1.083794e-03 1.012369e-02 > Transition dipole moment: 25 -> 42 1.327697e-03 -8.923864e-04 -2.404868e-04 1.617704e-03 3.374669e-03 -2.268220e-03 -6.112565e-04 4.111794e-03 > Transition dipole moment: 25 -> 43 -6.169724e-05 1.197803e-04 2.326476e-05 1.367301e-04 -1.568188e-04 3.044512e-04 5.913312e-05 3.475333e-04 > Transition dipole moment: 25 -> 44 1.935800e-06 -1.860436e-06 -8.806377e-07 2.825609e-06 4.920314e-06 -4.728759e-06 -2.238358e-06 7.181984e-06 > Transition dipole moment: 25 -> 45 1.416336e-05 -4.514373e-05 -5.685370e-06 4.765376e-05 3.599967e-05 -1.147439e-04 -1.445077e-05 1.211238e-04 > Transition dipole moment: 25 -> 46 4.083567e-04 -8.257074e-04 -1.524977e-04 9.337042e-04 1.037940e-03 -2.098739e-03 -3.876105e-04 2.373240e-03 > Transition dipole moment: 25 -> 47 8.094544e-05 2.205711e-04 2.152426e-05 2.359387e-04 2.057428e-04 5.606359e-04 5.470922e-05 5.996965e-04 > Transition dipole moment: 25 -> 48 -4.768413e-05 1.322580e-04 2.528311e-06 1.406142e-04 -1.212010e-04 3.361664e-04 6.426328e-06 3.574056e-04 > Transition dipole moment: 25 -> 49 4.410288e-04 8.077579e-04 7.870632e-05 9.236742e-04 1.120984e-03 2.053116e-03 2.000515e-04 2.347746e-03 > Transition dipole moment: 26 -> 27 -1.534136e-03 -8.757311e-03 -1.106671e-03 8.959285e-03 -3.899387e-03 -2.225887e-02 -2.812879e-03 2.277224e-02 > Transition dipole moment: 26 -> 28 -1.063045e-03 8.997707e-04 2.141150e-04 1.409077e-03 -2.701992e-03 2.286990e-03 5.442261e-04 3.581517e-03 > Transition dipole moment: 26 -> 29 2.832138e-03 -2.775129e-04 -3.241587e-04 2.864105e-03 7.198579e-03 -7.053677e-04 -8.239293e-04 7.279831e-03 > Transition dipole moment: 26 -> 30 9.887403e-03 -6.977564e-02 -1.088670e-02 7.130863e-02 2.513128e-02 -1.773520e-01 -2.767125e-02 1.812485e-01 > Transition dipole moment: 26 -> 31 1.833610e-03 1.227057e-03 1.650134e-04 2.212470e-03 4.660572e-03 3.118868e-03 4.194222e-04 5.623538e-03 > Transition dipole moment: 26 -> 32 -2.145291e-03 3.997422e-03 7.729835e-04 4.602082e-03 -5.452788e-03 1.016043e-02 1.964729e-03 1.169733e-02 > Transition dipole moment: 26 -> 33 -5.397265e-04 -4.259853e-04 -7.221277e-05 6.913630e-04 -1.371848e-03 -1.082747e-03 -1.835466e-04 1.757270e-03 > Transition dipole moment: 26 -> 34 -1.120495e-03 4.273463e-03 7.009635e-04 4.473180e-03 -2.848014e-03 1.086206e-02 1.781672e-03 1.136969e-02 > Transition dipole moment: 26 -> 35 -3.313907e-03 1.103552e-02 1.814954e-03 1.166442e-02 -8.423113e-03 2.804950e-02 4.613154e-03 2.964801e-02 > Transition dipole moment: 26 -> 36 -7.168193e-04 1.604348e-03 3.028358e-04 1.783108e-03 -1.821973e-03 4.077847e-03 7.697319e-04 4.532208e-03 > Transition dipole moment: 26 -> 37 2.378539e-03 -3.747969e-03 -7.389543e-04 4.500086e-03 6.045645e-03 -9.526390e-03 -1.878235e-03 1.143808e-02 > Transition dipole moment: 26 -> 38 -2.794639e-03 1.348790e-03 4.290111e-04 3.132618e-03 -7.103266e-03 3.428283e-03 1.090438e-03 7.962321e-03 > Transition dipole moment: 26 -> 39 7.029002e-03 -2.275032e-02 -3.884572e-03 2.412621e-02 1.786594e-02 -5.782557e-02 -9.873600e-03 6.132272e-02 > Transition dipole moment: 26 -> 40 6.614772e-04 5.674602e-03 5.610315e-04 5.740506e-03 1.681308e-03 1.442340e-02 1.426000e-03 1.459091e-02 > Transition dipole moment: 26 -> 41 -2.378091e-02 -5.815491e-02 -6.318632e-03 6.314626e-02 -6.044505e-02 -1.478151e-01 -1.606036e-02 1.605018e-01 > Transition dipole moment: 26 -> 42 1.250242e-02 -7.406387e-03 -2.023507e-03 1.467173e-02 3.177800e-02 -1.882516e-02 -5.143242e-03 3.729184e-02 > Transition dipole moment: 26 -> 43 -4.397887e-04 1.422741e-03 2.397972e-04 1.508346e-03 -1.117832e-03 3.616247e-03 6.095038e-04 3.833835e-03 > Transition dipole moment: 26 -> 44 3.449459e-06 -8.408301e-05 -1.266591e-05 8.510157e-05 8.767653e-06 -2.137177e-04 -3.219354e-05 2.163067e-04 > Transition dipole moment: 26 -> 45 -5.983467e-05 -6.002225e-04 -7.193931e-05 6.074722e-04 -1.520846e-04 -1.525614e-03 -1.828515e-04 1.544041e-03 > Transition dipole moment: 26 -> 46 2.595695e-03 -9.873199e-03 -1.591619e-03 1.033203e-02 6.597599e-03 -2.509517e-02 -4.045492e-03 2.626142e-02 > Transition dipole moment: 26 -> 47 1.149131e-03 3.097059e-03 3.095992e-04 3.317851e-03 2.920801e-03 7.871942e-03 7.869228e-04 8.433137e-03 > Transition dipole moment: 26 -> 48 -1.478124e-04 -5.799301e-05 -4.235066e-05 1.643328e-04 -3.757017e-04 -1.474036e-04 -1.076447e-04 4.176924e-04 > Transition dipole moment: 26 -> 49 6.874362e-03 1.315261e-02 1.312497e-03 1.489868e-02 1.747289e-02 3.343060e-02 3.336037e-03 3.786867e-02 > Transition dipole moment: 27 -> 28 -4.742294e-04 1.450026e-04 3.779205e-05 4.973405e-04 -1.205371e-03 3.685598e-04 9.605783e-05 1.264114e-03 > Transition dipole moment: 27 -> 29 9.805866e-04 -2.722237e-04 -8.383919e-05 1.021119e-03 2.492403e-03 -6.919237e-04 -2.130980e-04 2.595427e-03 > Transition dipole moment: 27 -> 30 1.356895e-02 -2.467238e-03 -9.703093e-04 1.382552e-02 3.448883e-02 -6.271096e-03 -2.466281e-03 3.514099e-02 > Transition dipole moment: 27 -> 31 -2.561218e-04 -2.454880e-05 5.210535e-07 2.572961e-04 -6.509968e-04 -6.239685e-05 1.324386e-06 6.539816e-04 > Transition dipole moment: 27 -> 32 -1.302092e-03 3.020037e-04 9.792109e-05 1.340239e-03 -3.309590e-03 7.676169e-04 2.488906e-04 3.406547e-03 > Transition dipole moment: 27 -> 33 -5.272636e-05 8.064012e-06 -1.366737e-06 5.335696e-05 -1.340171e-04 2.049668e-05 -3.473900e-06 1.356199e-04 > Transition dipole moment: 27 -> 34 -5.332919e-04 2.243697e-04 5.788085e-05 5.814570e-04 -1.355493e-03 5.702911e-04 1.471185e-04 1.477917e-03 > Transition dipole moment: 27 -> 35 -9.368978e-04 1.195327e-03 1.537222e-04 1.526504e-03 -2.381357e-03 3.038218e-03 3.907230e-04 3.879987e-03 > Transition dipole moment: 27 -> 36 -8.315640e-04 -1.610210e-04 1.216806e-05 8.470977e-04 -2.113625e-03 -4.092746e-04 3.092813e-05 2.153108e-03 > Transition dipole moment: 27 -> 37 1.668676e-03 4.883147e-04 -2.487243e-05 1.738836e-03 4.241353e-03 1.241172e-03 -6.321944e-05 4.419681e-03 > Transition dipole moment: 27 -> 38 -1.238271e-03 -2.372326e-04 3.252668e-05 1.261210e-03 -3.147371e-03 -6.029852e-04 8.267460e-05 3.205677e-03 > Transition dipole moment: 27 -> 39 4.075230e-03 -8.849492e-04 -3.648792e-04 4.186140e-03 1.035820e-02 -2.249317e-03 -9.274306e-04 1.064011e-02 > Transition dipole moment: 27 -> 40 -4.901393e-04 2.376979e-04 1.153852e-05 5.448578e-04 -1.245810e-03 6.041679e-04 2.932799e-05 1.384891e-03 > Transition dipole moment: 27 -> 41 2.315216e-03 1.102150e-03 7.579410e-05 2.565288e-03 5.884693e-03 2.801386e-03 1.926494e-04 6.520314e-03 > Transition dipole moment: 27 -> 42 5.437049e-03 -8.482508e-04 -2.343836e-04 5.507809e-03 1.381960e-02 -2.156039e-03 -5.957438e-04 1.399946e-02 > Transition dipole moment: 27 -> 43 3.634270e-04 2.790494e-05 1.713212e-05 3.648991e-04 9.237394e-04 7.092729e-05 4.354550e-05 9.274812e-04 > Transition dipole moment: 27 -> 44 8.309410e-06 1.462783e-06 -5.037291e-07 8.452205e-06 2.112042e-05 3.718024e-06 -1.280352e-06 2.148337e-05 > Transition dipole moment: 27 -> 45 4.077045e-05 1.418278e-06 -1.386081e-06 4.081865e-05 1.036282e-04 3.604904e-06 -3.523068e-06 1.037507e-04 > Transition dipole moment: 27 -> 46 1.894002e-03 -2.397940e-04 -8.075192e-05 1.910828e-03 4.814074e-03 -6.094957e-04 -2.052510e-04 4.856842e-03 > Transition dipole moment: 27 -> 47 -6.199037e-04 -9.860924e-05 -3.328283e-05 6.285795e-04 -1.575638e-03 -2.506397e-04 -8.459652e-05 1.597690e-03 > Transition dipole moment: 27 -> 48 6.529138e-05 7.182479e-05 2.233581e-06 9.709147e-05 1.659542e-04 1.825604e-04 5.677199e-06 2.467819e-04 > Transition dipole moment: 27 -> 49 3.628427e-05 -3.280652e-04 -3.646016e-05 3.320733e-04 9.222544e-05 -8.338588e-04 -9.267251e-05 8.440464e-04 > Transition dipole moment: 28 -> 29 -4.314345e-04 1.054275e-04 4.951675e-05 4.468809e-04 -1.096597e-03 2.679700e-04 1.258590e-04 1.135858e-03 > Transition dipole moment: 28 -> 30 -5.573832e-03 2.375234e-03 6.850210e-04 6.097425e-03 -1.416727e-02 6.037243e-03 1.741150e-03 1.549811e-02 > Transition dipole moment: 28 -> 31 1.003052e-03 1.598583e-05 6.305997e-06 1.003199e-03 2.549504e-03 4.063193e-05 1.602825e-05 2.549878e-03 > Transition dipole moment: 28 -> 32 5.641269e-04 -2.222665e-04 -6.550162e-05 6.098623e-04 1.433868e-03 -5.649453e-04 -1.664886e-04 1.550116e-03 > Transition dipole moment: 28 -> 33 -3.007732e-05 -2.761679e-05 -5.164271e-06 4.115826e-05 -7.644894e-05 -7.019489e-05 -1.312627e-05 1.046139e-04 > Transition dipole moment: 28 -> 34 2.859529e-04 -1.995083e-04 -4.591642e-05 3.516830e-04 7.268199e-04 -5.070995e-04 -1.167079e-04 8.938892e-04 > Transition dipole moment: 28 -> 35 2.407836e-04 -8.852473e-04 -1.344666e-04 9.272113e-04 6.120110e-04 -2.250075e-03 -3.417801e-04 2.356737e-03 > Transition dipole moment: 28 -> 36 4.741667e-04 1.303038e-04 -1.137481e-05 4.918766e-04 1.205212e-03 3.311994e-04 -2.891188e-05 1.250226e-03 > Transition dipole moment: 28 -> 37 -7.251993e-04 -2.315051e-04 2.749572e-05 7.617511e-04 -1.843273e-03 -5.884274e-04 6.988716e-05 1.936178e-03 > Transition dipole moment: 28 -> 38 9.477839e-04 -1.020095e-04 -4.969082e-05 9.545519e-04 2.409027e-03 -2.592824e-04 -1.263015e-04 2.426230e-03 > Transition dipole moment: 28 -> 39 -2.515835e-03 8.794151e-04 2.776042e-04 2.679526e-03 -6.394617e-03 2.235251e-03 7.055996e-04 6.810678e-03 > Transition dipole moment: 28 -> 40 4.655731e-04 -8.175697e-04 -4.537344e-05 9.419327e-04 1.183369e-03 -2.078055e-03 -1.153278e-04 2.394155e-03 > Transition dipole moment: 28 -> 41 -8.179309e-04 1.120828e-04 5.077979e-05 8.271349e-04 -2.078973e-03 2.848860e-04 1.290694e-04 2.102368e-03 > Transition dipole moment: 28 -> 42 -2.640266e-03 6.565644e-04 2.005715e-04 2.728060e-03 -6.710889e-03 1.668821e-03 5.098021e-04 6.934039e-03 > Transition dipole moment: 28 -> 43 1.512728e-04 -5.360090e-05 -1.583684e-05 1.612678e-04 3.844971e-04 -1.362399e-04 -4.025325e-05 4.099020e-04 > Transition dipole moment: 28 -> 44 1.966642e-04 -1.085347e-05 1.231881e-07 1.969635e-04 4.998706e-04 -2.758679e-05 3.131131e-07 5.006313e-04 > Transition dipole moment: 28 -> 45 3.036843e-05 1.053349e-05 1.933431e-06 3.220146e-05 7.718885e-05 2.677347e-05 4.914292e-06 8.184796e-05 > Transition dipole moment: 28 -> 46 -1.121525e-03 3.376022e-04 9.261285e-05 1.174892e-03 -2.850633e-03 8.580993e-04 2.353984e-04 2.986278e-03 > Transition dipole moment: 28 -> 47 1.704685e-04 -6.178999e-06 6.742095e-06 1.707136e-04 4.332878e-04 -1.570545e-05 1.713670e-05 4.339109e-04 > Transition dipole moment: 28 -> 48 4.800066e-05 -1.961247e-04 -7.319613e-06 2.020459e-04 1.220055e-04 -4.984994e-04 -1.860460e-05 5.135496e-04 > Transition dipole moment: 28 -> 49 -7.613478e-05 2.368632e-05 5.621638e-06 7.993215e-05 -1.935153e-04 6.020463e-05 1.428878e-05 2.031673e-04 > Transition dipole moment: 29 -> 30 1.197302e-02 -4.671397e-03 -1.513825e-03 1.294090e-02 3.043239e-02 -1.187351e-02 -3.847760e-03 3.289249e-02 > Transition dipole moment: 29 -> 31 6.664263e-06 5.277782e-05 1.050778e-05 5.422475e-05 1.693887e-05 1.341479e-04 2.670811e-05 1.378256e-04 > Transition dipole moment: 29 -> 32 -1.184356e-03 4.634912e-04 1.458413e-04 1.280154e-03 -3.010334e-03 1.178077e-03 3.706916e-04 3.253827e-03 > Transition dipole moment: 29 -> 33 -3.259679e-05 -1.362005e-05 -8.802235e-07 3.533881e-05 -8.285280e-05 -3.461871e-05 -2.237305e-06 8.982231e-05 > Transition dipole moment: 29 -> 34 -6.162146e-04 4.065165e-04 1.014526e-04 7.451636e-04 -1.566262e-03 1.033262e-03 2.578668e-04 1.894017e-03 > Transition dipole moment: 29 -> 35 -5.235253e-04 1.878404e-03 2.997233e-04 1.972895e-03 -1.330669e-03 4.774429e-03 7.618209e-04 5.014601e-03 > Transition dipole moment: 29 -> 36 -1.093288e-03 -1.273853e-04 3.371036e-05 1.101200e-03 -2.778860e-03 -3.237811e-04 8.568321e-05 2.798971e-03 > Transition dipole moment: 29 -> 37 1.576054e-03 5.779886e-04 -6.171845e-05 1.679830e-03 4.005932e-03 1.469101e-03 -1.568727e-04 4.269702e-03 > Transition dipole moment: 29 -> 38 -2.030798e-03 1.491958e-04 1.070599e-04 2.039083e-03 -5.161774e-03 3.792180e-04 2.721191e-04 5.182834e-03 > Transition dipole moment: 29 -> 39 5.444210e-03 -1.742757e-03 -6.145628e-04 5.749288e-03 1.383780e-02 -4.429648e-03 -1.562063e-03 1.461323e-02 > Transition dipole moment: 29 -> 40 -1.276786e-04 -5.433472e-04 -7.089699e-06 5.581920e-04 -3.245267e-04 -1.381051e-03 -1.802022e-05 1.418783e-03 > Transition dipole moment: 29 -> 41 1.707440e-03 -5.441971e-04 -1.407902e-04 1.797589e-03 4.339881e-03 -1.383211e-03 -3.578531e-04 4.569015e-03 > Transition dipole moment: 29 -> 42 5.758169e-03 -1.334602e-03 -4.459795e-04 5.927611e-03 1.463581e-02 -3.392221e-03 -1.133567e-03 1.506649e-02 > Transition dipole moment: 29 -> 43 -3.320854e-04 1.072040e-04 3.521981e-05 3.507333e-04 -8.440771e-04 2.724854e-04 8.951986e-05 8.914753e-04 > Transition dipole moment: 29 -> 44 5.513029e-05 -1.066516e-05 -1.544772e-06 5.617366e-05 1.401272e-04 -2.710814e-05 -3.926420e-06 1.427792e-04 > Transition dipole moment: 29 -> 45 -1.776175e-04 -5.386226e-06 -3.475535e-06 1.777331e-04 -4.514586e-04 -1.369042e-05 -8.833930e-06 4.517525e-04 > Transition dipole moment: 29 -> 46 2.421622e-03 -6.688480e-04 -2.064807e-04 2.520763e-03 6.155151e-03 -1.700042e-03 -5.248218e-04 6.407142e-03 > Transition dipole moment: 29 -> 47 -3.372847e-04 -2.835332e-05 -1.558414e-05 3.388329e-04 -8.572923e-04 -7.206697e-05 -3.961095e-05 8.612275e-04 > Transition dipole moment: 29 -> 48 1.418478e-04 -1.780315e-04 -1.231274e-05 2.279641e-04 3.605413e-04 -4.525109e-04 -3.129586e-05 5.794270e-04 > Transition dipole moment: 29 -> 49 1.948415e-04 2.437151e-06 -7.202237e-06 1.949898e-04 4.952379e-04 6.194621e-06 -1.830626e-05 4.956149e-04 > Transition dipole moment: 30 -> 31 -6.935049e-03 3.543074e-05 2.995398e-05 6.935205e-03 -1.762714e-02 9.005598e-05 7.613543e-05 1.762754e-02 > Transition dipole moment: 30 -> 32 -1.606789e-02 5.811950e-03 1.869375e-03 1.718867e-02 -4.084051e-02 1.477251e-02 4.751478e-03 4.368926e-02 > Transition dipole moment: 30 -> 33 -1.800263e-04 1.769411e-04 3.053668e-05 2.542639e-04 -4.575813e-04 4.497396e-04 7.761650e-05 6.462744e-04 > Transition dipole moment: 30 -> 34 -7.870932e-03 5.017348e-03 1.261007e-03 9.418890e-03 -2.000592e-02 1.275283e-02 3.205162e-03 2.394044e-02 > Transition dipole moment: 30 -> 35 -4.361324e-03 2.476468e-02 3.820625e-03 2.543438e-02 -1.108538e-02 6.294555e-02 9.711063e-03 6.464776e-02 > Transition dipole moment: 30 -> 36 -1.491491e-02 -3.025226e-03 3.601476e-04 1.522289e-02 -3.790994e-02 -7.689358e-03 9.154042e-04 3.869273e-02 > Transition dipole moment: 30 -> 37 2.110896e-02 8.553336e-03 -6.982837e-04 2.278674e-02 5.365364e-02 2.174042e-02 -1.774860e-03 5.791813e-02 > Transition dipole moment: 30 -> 38 -2.807712e-02 2.333496e-03 1.432164e-03 2.821030e-02 -7.136494e-02 5.931157e-03 3.640198e-03 7.170345e-02 > Transition dipole moment: 30 -> 39 7.382320e-02 -2.078546e-02 -7.755377e-03 7.708467e-02 1.876399e-01 -5.283137e-02 -1.971221e-02 1.959297e-01 > Transition dipole moment: 30 -> 40 -6.268475e-03 3.242255e-03 3.426069e-04 7.065648e-03 -1.593288e-02 8.240991e-03 8.708202e-04 1.795909e-02 > Transition dipole moment: 30 -> 41 2.827849e-02 4.255157e-03 -6.914644e-04 2.860520e-02 7.187677e-02 1.081553e-02 -1.757527e-03 7.270719e-02 > Transition dipole moment: 30 -> 42 7.575390e-02 -1.750502e-02 -5.787982e-03 7.796525e-02 1.925472e-01 -4.449334e-02 -1.471159e-02 1.981679e-01 > Transition dipole moment: 30 -> 43 -4.473431e-03 1.273956e-03 4.411055e-04 4.672164e-03 -1.137033e-02 3.238074e-03 1.121179e-03 1.187546e-02 > Transition dipole moment: 30 -> 44 1.679745e-04 -1.597124e-05 -1.427674e-05 1.693350e-04 4.269487e-04 -4.059486e-05 -3.628787e-05 4.304067e-04 > Transition dipole moment: 30 -> 45 6.400019e-04 -1.089326e-04 -4.647989e-05 6.508679e-04 1.626723e-03 -2.768791e-04 -1.181401e-04 1.654342e-03 > Transition dipole moment: 30 -> 46 3.237223e-02 -7.814266e-03 -2.558536e-03 3.340015e-02 8.228202e-02 -1.986189e-02 -6.503150e-03 8.489474e-02 > Transition dipole moment: 30 -> 47 -4.761180e-03 -7.217105e-04 -2.572167e-04 4.822433e-03 -1.210171e-02 -1.834405e-03 -6.537797e-04 1.225740e-02 > Transition dipole moment: 30 -> 48 7.243936e-04 6.112333e-04 -2.013226e-05 9.480282e-04 1.841225e-03 1.553600e-03 -5.117111e-05 2.409648e-03 > Transition dipole moment: 30 -> 49 1.050268e-03 -2.550301e-03 -3.572288e-04 2.781134e-03 2.669514e-03 -6.482219e-03 -9.079851e-04 7.068939e-03 > Transition dipole moment: 31 -> 32 -1.490255e-02 1.161809e-04 -1.310014e-04 1.490358e-02 -3.787852e-02 2.953025e-04 -3.329724e-04 3.788114e-02 > Transition dipole moment: 31 -> 33 5.003151e-04 -1.953087e-04 -6.304107e-05 5.407725e-04 1.271674e-03 -4.964254e-04 -1.602344e-04 1.374507e-03 > Transition dipole moment: 31 -> 34 -2.095878e-05 -1.195832e-05 -5.699966e-06 2.479439e-05 -5.327192e-05 -3.039503e-05 -1.448787e-05 6.302105e-05 > Transition dipole moment: 31 -> 35 -1.939664e-04 -9.950453e-05 -1.818675e-05 2.187575e-04 -4.930134e-04 -2.529153e-04 -4.622612e-05 5.560263e-04 > Transition dipole moment: 31 -> 36 4.188353e-04 8.515745e-06 1.042265e-06 4.189232e-04 1.064573e-03 2.164487e-05 2.649173e-06 1.064797e-03 > Transition dipole moment: 31 -> 37 5.282405e-05 -1.717587e-04 -6.226702e-06 1.798060e-04 1.342654e-04 -4.365672e-04 -1.582670e-05 4.570215e-04 > Transition dipole moment: 31 -> 38 -2.578130e-05 -4.672349e-05 -1.520466e-05 5.548821e-05 -6.552955e-05 -1.187593e-04 -3.864640e-05 1.410370e-04 > Transition dipole moment: 31 -> 39 -7.700176e-05 6.353019e-06 3.851062e-05 8.632902e-05 -1.957190e-04 1.614777e-05 9.788425e-05 2.194265e-04 > Transition dipole moment: 31 -> 40 -3.458775e-03 4.231331e-04 -1.080978e-05 3.484578e-03 -8.791330e-03 1.075497e-03 -2.747573e-05 8.856915e-03 > Transition dipole moment: 31 -> 41 -1.358407e-03 -1.718238e-04 -2.108926e-05 1.369393e-03 -3.452726e-03 -4.367327e-04 -5.360356e-05 3.480650e-03 > Transition dipole moment: 31 -> 42 2.979833e-04 2.942847e-05 3.357516e-05 3.013094e-04 7.573981e-04 7.479973e-05 8.533957e-05 7.658523e-04 > Transition dipole moment: 31 -> 43 1.203557e-05 3.094461e-07 -2.001771e-06 1.220483e-05 3.059137e-05 7.865336e-07 -5.087995e-06 3.102158e-05 > Transition dipole moment: 31 -> 44 -8.174745e-05 3.837276e-06 -4.734350e-07 8.183883e-05 -2.077813e-04 9.753386e-06 -1.203352e-06 2.080136e-04 > Transition dipole moment: 31 -> 45 1.786728e-05 -4.272709e-06 8.508529e-08 1.837125e-05 4.541409e-05 -1.086014e-05 2.162653e-07 4.669507e-05 > Transition dipole moment: 31 -> 46 -8.973644e-05 -1.203281e-05 1.062105e-05 9.116043e-05 -2.280873e-04 -3.058437e-05 2.699602e-05 2.317067e-04 > Transition dipole moment: 31 -> 47 -3.594712e-05 2.798208e-05 2.664660e-06 4.563214e-05 -9.136847e-05 7.112338e-05 6.772891e-06 1.159854e-04 > Transition dipole moment: 31 -> 48 -8.105069e-04 1.046077e-04 -1.912843e-06 8.172318e-04 -2.060103e-03 2.658863e-04 -4.861963e-06 2.077196e-03 > Transition dipole moment: 31 -> 49 2.829112e-04 4.752009e-05 7.521371e-06 2.869729e-04 7.190886e-04 1.207841e-04 1.911742e-05 7.294125e-04 > Transition dipole moment: 32 -> 33 -2.028367e-05 -1.327233e-05 -2.575545e-06 2.437654e-05 -5.155595e-05 -3.373492e-05 -6.546382e-06 6.195899e-05 > Transition dipole moment: 32 -> 34 1.503162e-03 -6.421388e-04 -1.330513e-04 1.639982e-03 3.820657e-03 -1.632154e-03 -3.381828e-04 4.168419e-03 > Transition dipole moment: 32 -> 35 -4.241652e-03 -3.274499e-03 -4.268585e-04 5.375515e-03 -1.078121e-02 -8.322947e-03 -1.084966e-03 1.366320e-02 > Transition dipole moment: 32 -> 36 1.525445e-03 5.704624e-04 -2.434027e-05 1.628804e-03 3.877295e-03 1.449971e-03 -6.186682e-05 4.140007e-03 > Transition dipole moment: 32 -> 37 -9.243109e-04 -1.511084e-03 3.060459e-05 1.771627e-03 -2.349364e-03 -3.840794e-03 7.778911e-05 4.503029e-03 > Transition dipole moment: 32 -> 38 2.579079e-03 -1.920516e-04 -1.561279e-04 2.590928e-03 6.555367e-03 -4.881465e-04 -3.968377e-04 6.585485e-03 > Transition dipole moment: 32 -> 39 -2.687628e-03 1.905263e-03 7.945515e-04 3.388906e-03 -6.831269e-03 4.842697e-03 2.019549e-03 8.613741e-03 > Transition dipole moment: 32 -> 40 -1.491070e-03 -1.572078e-04 -4.382271e-05 1.499975e-03 -3.789922e-03 -3.995826e-04 -1.113862e-04 3.812556e-03 > Transition dipole moment: 32 -> 41 3.489977e-03 -8.843931e-05 1.529294e-04 3.494445e-03 8.870637e-03 -2.247904e-04 3.887078e-04 8.881995e-03 > Transition dipole moment: 32 -> 42 2.327783e-05 1.439729e-03 6.071234e-04 1.562678e-03 5.916636e-05 3.659428e-03 1.543154e-03 3.971931e-03 > Transition dipole moment: 32 -> 43 3.103429e-04 -1.253748e-04 -4.431558e-05 3.376321e-04 7.888132e-04 -3.186710e-04 -1.126390e-04 8.581754e-04 > Transition dipole moment: 32 -> 44 -3.503299e-05 3.613651e-06 1.362241e-06 3.524520e-05 -8.904499e-05 9.184986e-06 3.462472e-06 8.958439e-05 > Transition dipole moment: 32 -> 45 -7.702612e-05 1.377069e-05 4.816626e-06 7.839550e-05 -1.957809e-04 3.500162e-05 1.224264e-05 1.992615e-04 > Transition dipole moment: 32 -> 46 -1.947323e-03 7.823617e-04 2.599113e-04 2.114642e-03 -4.949602e-03 1.988565e-03 6.606287e-04 5.374884e-03 > Transition dipole moment: 32 -> 47 -4.398699e-04 6.705588e-05 1.823677e-05 4.453252e-04 -1.118038e-03 1.704391e-04 4.635326e-05 1.131904e-03 > Transition dipole moment: 32 -> 48 -2.607042e-04 -1.619627e-05 2.480070e-06 2.612186e-04 -6.626442e-04 -4.116683e-05 6.303709e-06 6.639517e-04 > Transition dipole moment: 32 -> 49 -7.706956e-04 1.431475e-04 1.952341e-05 7.841199e-04 -1.958913e-03 3.638447e-04 4.962356e-05 1.993035e-03 > Transition dipole moment: 33 -> 34 1.274765e-04 -5.772458e-05 1.589594e-06 1.399461e-04 3.240130e-04 -1.467213e-04 4.040346e-06 3.557076e-04 > Transition dipole moment: 33 -> 35 4.852020e-04 1.216242e-04 3.159341e-05 5.012101e-04 1.233261e-03 3.091380e-04 8.030246e-05 1.273949e-03 > Transition dipole moment: 33 -> 36 -6.498699e-04 -7.016537e-05 -3.810614e-05 6.547565e-04 -1.651805e-03 -1.783426e-04 -9.685617e-05 1.664225e-03 > Transition dipole moment: 33 -> 37 -6.259285e-04 -3.814186e-04 -8.992703e-05 7.384806e-04 -1.590952e-03 -9.694697e-04 -2.285717e-04 1.877031e-03 > Transition dipole moment: 33 -> 38 6.589683e-04 -1.579829e-04 -4.857249e-07 6.776416e-04 1.674931e-03 -4.015526e-04 -1.234590e-06 1.722393e-03 > Transition dipole moment: 33 -> 39 -1.463420e-03 -1.185413e-04 -7.471051e-05 1.470113e-03 -3.719643e-03 -3.013020e-04 -1.898952e-04 3.736654e-03 > Transition dipole moment: 33 -> 40 2.601458e-03 1.933797e-04 1.511572e-04 2.613011e-03 6.612248e-03 4.915222e-04 3.842033e-04 6.641614e-03 > Transition dipole moment: 33 -> 41 1.163418e-03 2.463575e-04 8.161022e-05 1.192012e-03 2.957113e-03 6.261785e-04 2.074325e-04 3.029793e-03 > Transition dipole moment: 33 -> 42 -5.457727e-05 5.972376e-05 1.180382e-05 8.176146e-05 -1.387216e-04 1.518027e-04 3.000233e-05 2.078169e-04 > Transition dipole moment: 33 -> 43 2.620480e-05 -1.393914e-06 5.814907e-07 2.624829e-05 6.660598e-05 -3.542978e-06 1.478002e-06 6.671652e-05 > Transition dipole moment: 33 -> 44 4.260198e-05 4.281931e-06 2.387607e-06 4.288315e-05 1.082835e-04 1.088358e-05 6.068693e-06 1.089981e-04 > Transition dipole moment: 33 -> 45 -1.147684e-05 6.875718e-07 -4.221600e-07 1.150517e-05 -2.917123e-05 1.747634e-06 -1.073024e-06 2.924323e-05 > Transition dipole moment: 33 -> 46 -9.611176e-05 1.709661e-05 1.535450e-07 9.762064e-05 -2.442918e-04 4.345525e-05 3.902726e-07 2.481270e-04 > Transition dipole moment: 33 -> 47 -5.746948e-05 -1.534883e-05 -3.850996e-06 5.960837e-05 -1.460729e-04 -3.901284e-05 -9.788258e-06 1.515094e-04 > Transition dipole moment: 33 -> 48 3.529631e-04 -4.020199e-06 1.618318e-05 3.533567e-04 8.971428e-04 -1.021833e-05 4.113354e-05 8.981434e-04 > Transition dipole moment: 33 -> 49 -1.282004e-04 -2.885775e-05 -7.552128e-06 1.316250e-04 -3.258530e-04 -7.334909e-05 -1.919560e-05 3.345575e-04 > Transition dipole moment: 34 -> 35 3.000890e-02 -1.241780e-02 4.388024e-03 3.277180e-02 7.627504e-02 -3.156291e-02 1.115325e-02 8.329762e-02 > Transition dipole moment: 34 -> 36 8.866874e-03 2.596923e-03 5.226682e-04 9.254115e-03 2.253735e-02 6.600721e-03 1.328490e-03 2.352162e-02 > Transition dipole moment: 34 -> 37 -3.204710e-02 -1.863039e-02 -2.001344e-03 3.712295e-02 -8.145562e-02 -4.735375e-02 -5.086909e-03 9.435716e-02 > Transition dipole moment: 34 -> 38 3.552750e-02 3.791365e-03 5.390286e-04 3.573329e-02 9.030192e-02 9.636690e-03 1.370074e-03 9.082499e-02 > Transition dipole moment: 34 -> 39 -5.749688e-02 -9.727174e-03 -2.145645e-03 5.835335e-02 -1.461425e-01 -2.472402e-02 -5.453688e-03 1.483195e-01 > Transition dipole moment: 34 -> 40 2.855253e-03 2.549242e-04 8.195530e-05 2.867782e-03 7.257332e-03 6.479527e-04 2.083096e-04 7.289177e-03 > Transition dipole moment: 34 -> 41 -1.402165e-02 -3.114323e-03 -4.191768e-04 1.436946e-02 -3.563947e-02 -7.915821e-03 -1.065441e-03 3.652352e-02 > Transition dipole moment: 34 -> 42 -3.318006e-02 -5.900541e-03 -6.665654e-04 3.370723e-02 -8.433533e-02 -1.499768e-02 -1.694241e-03 8.567525e-02 > Transition dipole moment: 34 -> 43 1.898476e-03 2.333984e-04 4.313286e-05 1.913255e-03 4.825445e-03 5.932396e-04 1.096328e-04 4.863011e-03 > Transition dipole moment: 34 -> 44 -3.790452e-05 -6.138503e-06 -1.112499e-07 3.839852e-05 -9.634371e-05 -1.560252e-05 -2.827692e-07 9.759933e-05 > Transition dipole moment: 34 -> 45 -1.317377e-04 -1.518429e-05 -5.602242e-07 1.326111e-04 -3.348440e-04 -3.859462e-05 -1.423948e-06 3.370639e-04 > Transition dipole moment: 34 -> 46 -8.783951e-03 -7.557472e-04 -9.591227e-05 8.816924e-03 -2.232658e-02 -1.920918e-03 -2.437847e-04 2.241039e-02 > Transition dipole moment: 34 -> 47 8.430285e-04 2.019299e-04 -2.732094e-06 8.668796e-04 2.142765e-03 5.132547e-04 -6.944293e-06 2.203389e-03 > Transition dipole moment: 34 -> 48 -1.541568e-04 -7.649843e-05 7.541070e-07 1.720956e-04 -3.918276e-04 -1.944396e-04 1.916749e-06 4.374235e-04 > Transition dipole moment: 34 -> 49 -9.477598e-05 1.172845e-04 2.544267e-05 1.529231e-04 -2.408966e-04 2.981075e-04 6.466884e-05 3.886918e-04 > Transition dipole moment: 35 -> 36 2.646676e-02 3.492479e-02 2.246541e-03 4.387798e-02 6.727181e-02 8.876999e-02 5.710138e-03 1.115267e-01 > Transition dipole moment: 35 -> 37 -7.644631e-02 -1.831448e-01 -1.249330e-02 1.988520e-01 -1.943072e-01 -4.655077e-01 -3.175480e-02 5.054316e-01 > Transition dipole moment: 35 -> 38 5.779715e-02 1.077571e-01 7.186169e-03 1.224897e-01 1.469057e-01 2.738912e-01 1.826542e-02 3.113380e-01 > Transition dipole moment: 35 -> 39 -2.020535e-01 -2.007083e-02 2.428845e-03 2.030625e-01 -5.135689e-01 -5.101497e-02 6.173511e-03 5.161334e-01 > Transition dipole moment: 35 -> 40 1.338552e-02 7.187984e-05 -1.691200e-04 1.338678e-02 3.402260e-02 1.827004e-04 -4.298601e-04 3.402581e-02 > Transition dipole moment: 35 -> 41 -6.747661e-02 -1.457405e-02 -1.180610e-04 6.903267e-02 -1.715085e-01 -3.704354e-02 -3.000811e-04 1.754636e-01 > Transition dipole moment: 35 -> 42 -1.901856e-01 -2.368105e-02 1.204970e-03 1.916581e-01 -4.834038e-01 -6.019124e-02 3.062730e-03 4.871464e-01 > Transition dipole moment: 35 -> 43 6.786199e-03 6.975746e-04 -8.376631e-05 6.822472e-03 1.724880e-02 1.773058e-03 -2.129128e-04 1.734100e-02 > Transition dipole moment: 35 -> 44 -2.050085e-04 -3.061395e-05 1.834842e-06 2.072898e-04 -5.210797e-04 -7.781291e-05 4.663705e-06 5.268782e-04 > Transition dipole moment: 35 -> 45 -6.747690e-04 -7.794484e-05 6.519222e-06 6.792872e-04 -1.715092e-03 -1.981161e-04 1.657021e-05 1.726576e-03 > Transition dipole moment: 35 -> 46 -3.474248e-02 -2.755210e-03 4.157472e-04 3.485404e-02 -8.830660e-02 -7.003046e-03 1.056724e-03 8.859015e-02 > Transition dipole moment: 35 -> 47 9.946232e-03 1.502335e-03 9.816138e-05 1.005953e-02 2.528080e-02 3.818554e-03 2.495014e-04 2.556878e-02 > Transition dipole moment: 35 -> 48 -1.459274e-03 -3.849350e-04 -6.951394e-06 1.509206e-03 -3.709104e-03 -9.784075e-04 -1.766868e-05 3.836020e-03 > Transition dipole moment: 35 -> 49 -2.547869e-03 3.912965e-04 7.506494e-05 2.578834e-03 -6.476037e-03 9.945768e-04 1.907961e-04 6.554742e-03 > Transition dipole moment: 36 -> 37 -1.677128e-02 -7.481913e-02 -5.283173e-03 7.685760e-02 -4.262834e-02 -1.901713e-01 -1.342849e-02 1.953526e-01 > Transition dipole moment: 36 -> 38 1.040728e-02 2.499047e-02 1.693928e-03 2.712387e-02 2.645267e-02 6.351945e-02 4.305535e-03 6.894202e-02 > Transition dipole moment: 36 -> 39 -3.536287e-02 9.841640e-03 1.455712e-03 3.673567e-02 -8.988346e-02 2.501496e-02 3.700052e-03 9.337277e-02 > Transition dipole moment: 36 -> 40 -2.049225e-02 -1.040070e-02 -5.106583e-04 2.298624e-02 -5.208610e-02 -2.643594e-02 -1.297964e-03 5.842522e-02 > Transition dipole moment: 36 -> 41 -1.086846e-02 8.570339e-04 2.386763e-04 1.090481e-02 -2.762488e-02 2.178363e-03 6.066547e-04 2.771728e-02 > Transition dipole moment: 36 -> 42 -3.171138e-02 7.037687e-03 1.077447e-03 3.250079e-02 -8.060230e-02 1.788802e-02 2.738597e-03 8.260879e-02 > Transition dipole moment: 36 -> 43 1.024704e-03 -2.667460e-04 -4.323349e-05 1.059736e-03 2.604539e-03 -6.780008e-04 -1.098886e-04 2.693582e-03 > Transition dipole moment: 36 -> 44 -1.184162e-04 -2.830106e-05 -3.334648e-07 1.217516e-04 -3.009840e-04 -7.193412e-05 -8.475833e-07 3.094618e-04 > Transition dipole moment: 36 -> 45 -2.934438e-05 4.640291e-05 4.819380e-06 5.511397e-05 -7.458599e-05 1.179445e-04 1.224965e-05 1.400858e-04 > Transition dipole moment: 36 -> 46 -5.143761e-03 1.202671e-03 1.992487e-04 5.286246e-03 -1.307414e-02 3.056884e-03 5.064397e-04 1.343630e-02 > Transition dipole moment: 36 -> 47 1.352781e-03 -2.633886e-04 -2.116944e-05 1.378346e-03 3.438427e-03 -6.694671e-04 -5.380736e-05 3.503407e-03 > Transition dipole moment: 36 -> 48 -2.106180e-03 -6.611637e-04 -2.433370e-05 2.207651e-03 -5.353375e-03 -1.680511e-03 -6.185012e-05 5.611290e-03 > Transition dipole moment: 36 -> 49 -5.310384e-04 1.985647e-04 2.485042e-05 5.674921e-04 -1.349765e-03 5.047011e-04 6.316349e-05 1.442421e-03 > Transition dipole moment: 37 -> 38 -1.578650e-02 6.924830e-02 5.317965e-03 7.122374e-02 -4.012528e-02 1.760117e-01 1.351692e-02 1.810327e-01 > Transition dipole moment: 37 -> 39 9.011852e-02 -1.071713e-01 -9.855401e-03 1.403715e-01 2.290585e-01 -2.724023e-01 -2.504994e-02 3.567889e-01 > Transition dipole moment: 37 -> 40 -1.280831e-02 7.062405e-03 7.035787e-04 1.464327e-02 -3.255549e-02 1.795085e-02 1.788319e-03 3.721949e-02 > Transition dipole moment: 37 -> 41 1.549514e-02 -2.808112e-02 -2.381354e-03 3.216084e-02 3.938473e-02 -7.137510e-02 -6.052800e-03 8.174471e-02 > Transition dipole moment: 37 -> 42 6.839906e-02 -8.805005e-02 -7.837777e-03 1.117706e-01 1.738531e-01 -2.238009e-01 -1.992165e-02 2.840927e-01 > Transition dipole moment: 37 -> 43 -2.311436e-03 2.789443e-03 2.652853e-04 3.632369e-03 -5.875086e-03 7.090059e-03 6.742882e-04 9.232564e-03 > Transition dipole moment: 37 -> 44 2.569426e-05 -7.061851e-05 -6.627233e-06 7.543931e-05 6.530831e-05 -1.794944e-04 -1.684475e-05 1.917476e-04 > Transition dipole moment: 37 -> 45 2.194024e-04 -2.437097e-04 -2.354217e-05 3.287645e-04 5.576655e-04 -6.194483e-04 -5.983825e-05 8.356361e-04 > Transition dipole moment: 37 -> 46 1.151577e-02 -1.201346e-02 -1.170989e-03 1.668254e-02 2.927017e-02 -3.053517e-02 -2.976357e-03 4.240281e-02 > Transition dipole moment: 37 -> 47 -3.041828e-03 3.345610e-03 2.510361e-04 4.528669e-03 -7.731557e-03 8.503695e-03 6.380703e-04 1.151073e-02 > Transition dipole moment: 37 -> 48 -2.111839e-04 -4.071968e-04 -3.277858e-05 4.598721e-04 -5.367761e-04 -1.034991e-03 -8.331485e-05 1.168878e-03 > Transition dipole moment: 37 -> 49 1.551815e-03 -1.292581e-03 -1.257549e-04 2.023538e-03 3.944320e-03 -3.285413e-03 -3.196372e-04 5.143323e-03 > Transition dipole moment: 38 -> 39 -7.430217e-02 7.640104e-02 7.270657e-03 1.068213e-01 -1.888573e-01 1.941921e-01 1.848017e-02 2.715128e-01 > Transition dipole moment: 38 -> 40 7.046576e-03 -4.553850e-03 -4.444007e-04 8.401742e-03 1.791061e-02 -1.157473e-02 -1.129554e-03 2.135510e-02 > Transition dipole moment: 38 -> 41 -3.198764e-03 1.367374e-02 1.140333e-03 1.408913e-02 -8.130449e-03 3.475519e-02 2.898437e-03 3.581101e-02 > Transition dipole moment: 38 -> 42 -5.795297e-02 6.240097e-02 5.754696e-03 8.535540e-02 -1.473018e-01 1.586075e-01 1.462698e-02 2.169518e-01 > Transition dipole moment: 38 -> 43 1.811146e-03 -1.898481e-03 -1.884495e-04 2.630588e-03 4.603476e-03 -4.825459e-03 -4.789910e-04 6.686290e-03 > Transition dipole moment: 38 -> 44 -3.537514e-05 5.021702e-05 5.030364e-06 6.163160e-05 -8.991466e-05 1.276390e-04 1.278591e-05 1.566519e-04 > Transition dipole moment: 38 -> 45 -1.241188e-04 1.480183e-04 1.497516e-05 1.937502e-04 -3.154787e-04 3.762250e-04 3.806307e-05 4.924641e-04 > Transition dipole moment: 38 -> 46 -8.979304e-03 8.155764e-03 8.327193e-04 1.215886e-02 -2.282312e-02 2.072989e-02 2.116562e-03 3.090474e-02 > Transition dipole moment: 38 -> 47 2.302714e-03 -2.210443e-03 -1.656414e-04 3.196245e-03 5.852915e-03 -5.618387e-03 -4.210185e-04 8.124047e-03 > Transition dipole moment: 38 -> 48 -5.779687e-05 2.821262e-04 2.522038e-05 2.890878e-04 -1.469050e-04 7.170935e-04 6.410382e-05 7.347881e-04 > Transition dipole moment: 38 -> 49 -2.044116e-03 1.312123e-03 1.307289e-04 2.432523e-03 -5.195626e-03 3.335085e-03 3.322798e-04 6.182858e-03 > Transition dipole moment: 39 -> 40 1.038919e-02 -7.613101e-04 1.741766e-05 1.041706e-02 2.640669e-02 -1.935058e-03 4.427129e-05 2.647753e-02 > Transition dipole moment: 39 -> 41 -4.095799e-02 1.238752e-03 -4.335403e-04 4.097901e-02 -1.041048e-01 3.148594e-03 -1.101950e-03 1.041583e-01 > Transition dipole moment: 39 -> 42 -1.235513e-01 3.855001e-03 -1.590331e-03 1.236217e-01 -3.140363e-01 9.798436e-03 -4.042218e-03 3.142151e-01 > Transition dipole moment: 39 -> 43 1.038091e-03 2.854244e-04 1.465484e-04 1.086543e-03 2.638563e-03 7.254766e-04 3.724890e-04 2.761717e-03 > Transition dipole moment: 39 -> 44 -1.038637e-04 -9.389881e-06 -6.731059e-06 1.045042e-04 -2.639951e-04 -2.386670e-05 -1.710865e-05 2.656233e-04 > Transition dipole moment: 39 -> 45 -4.362658e-04 -3.993303e-05 -2.314648e-05 4.387007e-04 -1.108877e-03 -1.014997e-04 -5.883249e-05 1.115066e-03 > Transition dipole moment: 39 -> 46 -4.258477e-03 -2.402507e-03 -9.667937e-04 4.984111e-03 -1.082397e-02 -6.106566e-03 -2.457345e-03 1.266835e-02 > Transition dipole moment: 39 -> 47 5.669472e-03 -5.519988e-04 -1.176512e-04 5.697495e-03 1.441036e-02 -1.403041e-03 -2.990395e-04 1.448159e-02 > Transition dipole moment: 39 -> 48 -5.738024e-04 1.390033e-04 -1.382045e-05 5.905609e-04 -1.458461e-03 3.533112e-04 -3.512810e-05 1.501056e-03 > Transition dipole moment: 39 -> 49 -1.479172e-03 -4.393622e-04 -8.857802e-05 1.545586e-03 -3.759682e-03 -1.116748e-03 -2.251429e-04 3.928489e-03 > Transition dipole moment: 40 -> 41 1.039984e-02 1.814419e-03 1.048381e-03 1.060886e-02 2.643376e-02 4.611793e-03 2.664720e-03 2.696504e-02 > Transition dipole moment: 40 -> 42 2.473558e-02 5.132933e-03 2.226038e-03 2.536043e-02 6.287159e-02 1.304662e-02 5.658026e-03 6.445979e-02 > Transition dipole moment: 40 -> 43 -1.562242e-03 -6.665699e-04 -2.422023e-04 1.715686e-03 -3.970824e-03 -1.694252e-03 -6.156169e-04 4.360839e-03 > Transition dipole moment: 40 -> 44 1.129474e-04 -6.257321e-05 9.787171e-07 1.291258e-04 2.870837e-04 -1.590453e-04 2.487651e-06 3.282052e-04 > Transition dipole moment: 40 -> 45 4.121528e-05 8.503380e-05 1.278762e-05 9.535706e-05 1.047588e-04 2.161344e-04 3.250288e-05 2.423735e-04 > Transition dipole moment: 40 -> 46 1.528965e-03 8.939322e-04 2.431537e-04 1.787728e-03 3.886241e-03 2.272149e-03 6.180352e-04 4.543952e-03 > Transition dipole moment: 40 -> 47 1.229720e-03 5.842912e-04 2.649074e-04 1.387005e-03 3.125636e-03 1.485120e-03 6.733277e-04 3.525415e-03 > Transition dipole moment: 40 -> 48 6.734722e-04 -2.255067e-03 -1.061759e-04 2.355878e-03 1.711796e-03 -5.731809e-03 -2.698722e-04 5.988047e-03 > Transition dipole moment: 40 -> 49 1.855946e-04 1.373218e-04 1.547439e-05 2.313916e-04 4.717345e-04 3.490373e-04 3.933198e-05 5.881390e-04 > Transition dipole moment: 41 -> 42 -8.561472e-02 -2.030576e-02 -6.807959e-03 8.825278e-02 -2.176110e-01 -5.161210e-02 -1.730411e-02 2.243162e-01 > Transition dipole moment: 41 -> 43 4.591050e-03 1.885550e-03 6.841981e-04 5.010106e-03 1.166929e-02 4.792591e-03 1.739058e-03 1.273442e-02 > Transition dipole moment: 41 -> 44 7.685341e-05 1.293732e-04 -5.056878e-06 1.505637e-04 1.953419e-04 3.288339e-04 -1.285331e-05 3.826949e-04 > Transition dipole moment: 41 -> 45 -4.300552e-04 -1.266149e-04 -2.866885e-05 4.492223e-04 -1.093092e-03 -3.218229e-04 -7.286896e-05 1.141810e-03 > Transition dipole moment: 41 -> 46 -4.327655e-03 -1.532485e-03 -6.790933e-04 4.640935e-03 -1.099980e-02 -3.895190e-03 -1.726083e-03 1.179608e-02 > Transition dipole moment: 41 -> 47 -2.781718e-03 -2.325562e-03 -8.002099e-04 3.713022e-03 -7.070424e-03 -5.910991e-03 -2.033931e-03 9.437562e-03 > Transition dipole moment: 41 -> 48 2.412268e-03 2.145165e-03 9.834940e-05 3.229619e-03 6.131374e-03 5.452467e-03 2.499793e-04 8.208875e-03 > Transition dipole moment: 41 -> 49 -1.458780e-03 -2.244885e-03 -2.376958e-04 2.687758e-03 -3.707849e-03 -5.705929e-03 -6.041625e-04 6.831601e-03 > Transition dipole moment: 42 -> 43 1.135346e-02 1.961352e-03 1.220702e-03 1.158611e-02 2.885762e-02 4.985260e-03 3.102715e-03 2.944897e-02 > Transition dipole moment: 42 -> 44 -1.652640e-04 2.097446e-04 -9.240000e-06 2.671898e-04 -4.200592e-04 5.331178e-04 -2.348574e-05 6.791288e-04 > Transition dipole moment: 42 -> 45 -1.837519e-03 5.235824e-04 9.790273e-06 1.910683e-03 -4.670508e-03 1.330814e-03 2.488440e-05 4.856473e-03 > Transition dipole moment: 42 -> 46 -1.092378e-02 -4.065676e-03 -1.650328e-03 1.177209e-02 -2.776548e-02 -1.033392e-02 -4.194716e-03 2.992169e-02 > Transition dipole moment: 42 -> 47 -2.929216e-03 -4.883671e-03 -1.654115e-03 5.930147e-03 -7.445325e-03 -1.241306e-02 -4.204341e-03 1.507293e-02 > Transition dipole moment: 42 -> 48 2.254292e-03 2.640058e-03 1.228482e-04 3.473735e-03 5.729841e-03 6.710360e-03 3.122491e-04 8.829355e-03 > Transition dipole moment: 42 -> 49 9.129301e-03 -1.131963e-02 -1.181964e-03 1.459024e-02 2.320437e-02 -2.877164e-02 -3.004254e-03 3.708471e-02 > Transition dipole moment: 43 -> 44 1.153280e-04 -8.605373e-06 2.350646e-06 1.156724e-04 2.931345e-04 -2.187268e-05 5.974748e-06 2.940101e-04 > Transition dipole moment: 43 -> 45 1.552490e-04 -7.261034e-06 4.068693e-06 1.554719e-04 3.946036e-04 -1.845571e-05 1.034159e-05 3.951703e-04 > Transition dipole moment: 43 -> 46 3.771365e-03 4.458201e-04 1.967924e-04 3.802719e-03 9.585855e-03 1.133162e-03 5.001965e-04 9.665550e-03 > Transition dipole moment: 43 -> 47 5.585025e-03 3.718713e-04 1.856975e-04 5.600471e-03 1.419572e-02 9.452028e-04 4.719961e-04 1.423498e-02 > Transition dipole moment: 43 -> 48 -5.672631e-04 -1.478085e-04 -8.835544e-06 5.862703e-04 -1.441839e-03 -3.756919e-04 -2.245772e-05 1.490151e-03 > Transition dipole moment: 43 -> 49 -1.293597e-03 4.816715e-04 4.610836e-05 1.381133e-03 -3.287997e-03 1.224287e-03 1.171958e-04 3.510489e-03 > Transition dipole moment: 44 -> 45 -1.549461e-02 3.682427e-04 -2.872103e-05 1.549901e-02 -3.938338e-02 9.359797e-04 -7.300158e-05 3.939457e-02 > Transition dipole moment: 44 -> 46 2.267332e-04 -2.634497e-06 -2.950235e-06 2.267677e-04 5.762985e-04 -6.696225e-06 -7.498751e-06 5.763862e-04 > Transition dipole moment: 44 -> 47 -1.911249e-04 -1.309814e-05 -3.771378e-06 1.916103e-04 -4.857912e-04 -3.329216e-05 -9.585889e-06 4.870250e-04 > Transition dipole moment: 44 -> 48 -1.032785e-03 -1.578138e-04 -9.430934e-06 1.044815e-03 -2.625077e-03 -4.011226e-04 -2.397105e-05 2.655655e-03 > Transition dipole moment: 44 -> 49 8.810433e-05 -2.916791e-05 -2.715134e-06 9.284671e-05 2.239389e-04 -7.413744e-05 -6.901183e-06 2.359928e-04 > Transition dipole moment: 45 -> 46 1.184400e-03 -5.832513e-06 -1.273778e-05 1.184483e-03 3.010445e-03 -1.482477e-05 -3.237622e-05 3.010656e-03 > Transition dipole moment: 45 -> 47 -3.656722e-04 -3.183952e-05 -7.208277e-06 3.671265e-04 -9.294463e-04 -8.092801e-05 -1.832162e-05 9.331427e-04 > Transition dipole moment: 45 -> 48 8.390568e-04 1.558357e-04 4.503537e-06 8.534174e-04 2.132670e-03 3.960950e-04 1.144685e-05 2.169171e-03 > Transition dipole moment: 45 -> 49 9.759345e-04 -1.988375e-04 -2.407526e-05 9.962751e-04 2.480579e-03 -5.053946e-04 -6.119321e-05 2.532279e-03 > Transition dipole moment: 46 -> 47 4.668488e-02 -7.901189e-04 3.070404e-04 4.669258e-02 1.186612e-01 -2.008282e-03 7.804191e-04 1.186807e-01 > Transition dipole moment: 46 -> 48 -4.043337e-03 2.246908e-04 -4.095711e-05 4.049783e-03 -1.027714e-02 5.711070e-04 -1.041026e-04 1.029352e-02 > Transition dipole moment: 46 -> 49 -7.938643e-03 -5.900162e-04 -1.652401e-04 7.962253e-03 -2.017802e-02 -1.499672e-03 -4.199985e-04 2.023803e-02 > Transition dipole moment: 47 -> 48 1.028413e-02 2.106483e-03 9.050063e-04 1.053658e-02 2.613965e-02 5.354147e-03 2.300297e-03 2.678133e-02 > Transition dipole moment: 47 -> 49 1.580829e-02 3.689656e-03 1.413361e-03 1.629457e-02 4.018067e-02 9.378172e-03 3.592405e-03 4.141668e-02 > Transition dipole moment: 48 -> 49 -5.487671e-03 -3.022312e-03 -1.675600e-04 6.267135e-03 -1.394827e-02 -7.681952e-03 -4.258951e-04 1.592947e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 > Ef and Eb: 6 4.535337e-01 1.234138e+01 -1.773885e-01 -4.827027e+00 > Ef and Eb: 7 3.558447e-02 9.683103e-01 2.413879e-01 6.568552e+00 > Ef and Eb: 8 1.178863e-02 3.207876e-01 2.731042e-01 7.431603e+00 > Ef and Eb: 9 6.144065e-01 1.671898e+01 -1.958767e-01 -5.330118e+00 > Ef and Eb: 10 6.883773e-03 1.873185e-01 4.207986e-01 1.145060e+01 > Ef and Eb: 11 1.980138e-03 5.388273e-02 4.404964e-01 1.198661e+01 > Ef and Eb: 12 3.799479e-01 1.033899e+01 6.693757e-02 1.821479e+00 > Ef and Eb: 13 3.636720e-01 9.896099e+00 9.074977e-02 2.469447e+00 > Ef and Eb: 14 6.515867e-01 1.773072e+01 -1.967953e-01 -5.355116e+00 > Ef and Eb: 15 1.201959e-04 3.270722e-03 5.484828e-01 1.492509e+01 > Ef and Eb: 16 5.323519e-01 1.448615e+01 1.641983e-02 4.468098e-01 > Ef and Eb: 17 2.151916e-01 5.855707e+00 3.734419e-01 1.016195e+01 > Ef and Eb: 18 5.489413e-01 1.493757e+01 7.293250e-02 1.984610e+00 > Ef and Eb: 19 2.299580e-04 6.257527e-03 6.928132e-01 1.885256e+01 > Ef and Eb: 20 2.475840e-04 6.737158e-03 6.972273e-01 1.897267e+01 > Ef and Eb: 21 8.930744e-01 2.430199e+01 -1.061556e-01 -2.888665e+00 > Ef and Eb: 22 1.114904e-04 3.033832e-03 7.880776e-01 2.144485e+01 > Ef and Eb: 23 1.044137e-04 2.841265e-03 7.888751e-01 2.146656e+01 > Ef and Eb: 24 2.000118e-04 5.442641e-03 7.924299e-01 2.156329e+01 > Ef and Eb: 25 3.939430e-03 1.071982e-01 7.894721e-01 2.148280e+01 > Ef and Eb: 26 8.979495e-01 2.443464e+01 -1.030309e-01 -2.803635e+00 > Ef and Eb: 27 6.481843e-03 1.763813e-01 8.054441e-01 2.191742e+01 > Ef and Eb: 28 1.195620e-03 3.253474e-02 9.126567e-01 2.483485e+01 > Ef and Eb: 29 3.662591e-03 9.966496e-02 9.104641e-01 2.477519e+01 > Ef and Eb: 30 5.715931e-01 1.555396e+01 3.547089e-01 9.652198e+00 > Ef and Eb: 31 9.627552e-01 2.619811e+01 -2.001454e-03 -5.446278e-02 > Ef and Eb: 32 9.611465e-01 2.615434e+01 4.580531e-03 1.246436e-01 > Ef and Eb: 33 1.119043e+00 3.045096e+01 -2.592389e-03 -7.054307e-02 > Ef and Eb: 34 1.106031e+00 3.009686e+01 1.444752e-02 3.931400e-01 > Ef and Eb: 35 9.706837e-01 2.641386e+01 1.588882e-01 4.323603e+00 > Ef and Eb: 36 1.137283e+00 3.094730e+01 2.997648e-03 8.157081e-02 > Ef and Eb: 37 1.115764e+00 3.036174e+01 2.937726e-02 7.994024e-01 > Ef and Eb: 38 1.129241e+00 3.072847e+01 1.852546e-02 5.041075e-01 > Ef and Eb: 39 4.202970e-01 1.143695e+01 7.623450e-01 2.074463e+01 > Ef and Eb: 40 3.953308e-02 1.075758e+00 1.175455e+00 3.198601e+01 > Ef and Eb: 41 1.920134e-01 5.224992e+00 1.031038e+00 2.805619e+01 > Ef and Eb: 42 1.100678e+00 2.995120e+01 1.368099e-01 3.722816e+00 > Ef and Eb: 43 1.314709e+00 3.577533e+01 -6.099057e-03 -1.659651e-01 > Ef and Eb: 44 1.408421e+00 3.832538e+01 -2.443251e-03 -6.648477e-02 > Ef and Eb: 45 1.411072e+00 3.839753e+01 -4.500337e-03 -1.224614e-01 > Ef and Eb: 46 1.539882e+00 4.190265e+01 6.287946e-02 1.711051e+00 > Ef and Eb: 47 1.732156e+00 4.713474e+01 -1.091699e-02 -2.970687e-01 > Ef and Eb: 48 1.756772e+00 4.780457e+01 -2.104165e-02 -5.725770e-01 > Ef and Eb: 49 1.766941e+00 4.808130e+01 -2.110705e-02 -5.743567e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 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9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 1 -> 6 3.115753e-01 -6.362438e-03 2.048776e-03 3.116470e-01 7.919455e-01 -1.617171e-02 5.207470e-03 7.921277e-01 > Transition dipole moment: 1 -> 7 1.191785e-02 -2.433651e-04 7.836628e-05 1.192059e-02 3.029215e-02 -6.185726e-04 1.991872e-04 3.029912e-02 > Transition dipole moment: 1 -> 8 -1.585355e-02 3.237332e-04 -1.042457e-04 1.585720e-02 -4.029572e-02 8.228478e-04 -2.649662e-04 4.030499e-02 > Transition dipole moment: 1 -> 9 1.452015e-01 -2.965047e-03 9.547781e-04 1.452349e-01 3.690654e-01 -7.536399e-03 2.426804e-03 3.691503e-01 > Transition dipole moment: 1 -> 10 5.678518e-03 -1.159566e-04 3.733932e-05 5.679824e-03 1.443335e-02 -2.947324e-04 9.490711e-05 1.443668e-02 > Transition dipole moment: 1 -> 11 -2.023206e-04 4.131432e-06 -1.330367e-06 2.023671e-04 -5.142477e-04 1.050106e-05 -3.381457e-06 5.143660e-04 > Transition dipole moment: 1 -> 12 -1.645333e-02 3.359808e-04 -1.081896e-04 1.645712e-02 -4.182021e-02 8.539782e-04 -2.749905e-04 4.182983e-02 > Transition dipole moment: 1 -> 13 -5.599247e-03 1.143379e-04 -3.681807e-05 5.600535e-03 -1.423187e-02 2.906180e-04 -9.358223e-05 1.423514e-02 > Transition dipole moment: 1 -> 14 -9.527873e-03 1.945613e-04 -6.265091e-05 9.530065e-03 -2.421744e-02 4.945257e-04 -1.592428e-04 2.422301e-02 > Transition dipole moment: 1 -> 15 5.569576e-04 -1.137320e-05 3.662297e-06 5.570857e-04 1.415645e-03 -2.890780e-05 9.308633e-06 1.415971e-03 > Transition dipole moment: 1 -> 16 -1.790925e-03 3.657109e-05 -1.177630e-05 1.791337e-03 -4.552078e-03 9.295446e-05 -2.993237e-05 4.553125e-03 > Transition dipole moment: 1 -> 17 1.147362e-04 -2.342940e-06 7.544526e-07 1.147626e-04 2.916304e-04 -5.955160e-06 1.917628e-06 2.916975e-04 > Transition dipole moment: 1 -> 18 1.244337e-04 -2.540963e-06 8.182185e-07 1.244623e-04 3.162789e-04 -6.458486e-06 2.079704e-06 3.163516e-04 > Transition dipole moment: 1 -> 19 -1.582914e-02 3.232346e-04 -1.040852e-04 1.583278e-02 -4.023367e-02 8.215807e-04 -2.645581e-04 4.024293e-02 > Transition dipole moment: 1 -> 20 -4.993849e-03 1.019755e-04 -3.283726e-05 4.994998e-03 -1.269310e-02 2.591960e-04 -8.346400e-05 1.269602e-02 > Transition dipole moment: 1 -> 21 -7.015403e-04 1.432561e-05 -4.613007e-06 7.017018e-04 -1.783138e-03 3.641208e-05 -1.172510e-05 1.783548e-03 > Transition dipole moment: 1 -> 22 -4.024708e-05 8.218546e-07 -2.646463e-07 4.025634e-05 -1.022979e-04 2.088946e-06 -6.726640e-07 1.023214e-04 > Transition dipole moment: 1 -> 23 -6.709991e-05 1.370195e-06 -4.412182e-07 6.711535e-05 -1.705510e-04 3.482690e-06 -1.121465e-06 1.705902e-04 > Transition dipole moment: 1 -> 24 -2.285577e-05 4.667199e-07 -1.502890e-07 2.286102e-05 -5.809357e-05 1.186284e-06 -3.819966e-07 5.810694e-05 > Transition dipole moment: 1 -> 25 -9.571230e-06 1.954467e-07 -6.293601e-08 9.573432e-06 -2.432765e-05 4.967761e-07 -1.599674e-07 2.433324e-05 > Transition dipole moment: 1 -> 26 3.246153e-05 -6.628719e-07 2.134521e-07 3.246900e-05 8.250901e-05 -1.684853e-06 5.425413e-07 8.252799e-05 > Transition dipole moment: 1 -> 27 2.725636e-04 -5.565811e-06 1.792253e-06 2.726263e-04 6.927877e-04 -1.414688e-05 4.555454e-06 6.929471e-04 > Transition dipole moment: 1 -> 28 -6.114460e-05 1.248587e-06 -4.020588e-07 6.115867e-05 -1.554141e-04 3.173591e-06 -1.021932e-06 1.554499e-04 > Transition dipole moment: 1 -> 29 1.182519e-05 -2.414732e-07 7.775704e-08 1.182791e-05 3.005665e-05 -6.137637e-07 1.976387e-07 3.006357e-05 > Transition dipole moment: 1 -> 30 4.658948e-04 -9.513677e-06 3.063510e-06 4.660020e-04 1.184187e-03 -2.418136e-05 7.786667e-06 1.184459e-03 > Transition dipole moment: 1 -> 31 4.354693e-03 -8.892383e-05 2.863446e-05 4.355695e-03 1.106853e-02 -2.260219e-04 7.278156e-05 1.107108e-02 > Transition dipole moment: 1 -> 32 1.417598e-03 -2.894766e-05 9.321470e-06 1.417924e-03 3.603174e-03 -7.357764e-05 2.369282e-05 3.604003e-03 > Transition dipole moment: 1 -> 33 4.569702e-03 -9.331436e-05 3.004826e-05 4.570754e-03 1.161503e-02 -2.371815e-04 7.637508e-05 1.161770e-02 > Transition dipole moment: 1 -> 34 1.438115e-03 -2.936664e-05 9.456385e-06 1.438446e-03 3.655325e-03 -7.464257e-05 2.403574e-05 3.656166e-03 > Transition dipole moment: 1 -> 35 -5.301858e-04 1.082651e-05 -3.486258e-06 5.303078e-04 -1.347598e-03 2.751826e-05 -8.861186e-06 1.347908e-03 > Transition dipole moment: 1 -> 36 3.441192e-06 -7.026992e-08 2.262770e-08 3.441983e-06 8.746639e-06 -1.786083e-07 5.751388e-08 8.748651e-06 > Transition dipole moment: 1 -> 37 -4.886443e-04 9.978228e-06 -3.213101e-06 4.887568e-04 -1.242010e-03 2.536213e-05 -8.166889e-06 1.242296e-03 > Transition dipole moment: 1 -> 38 -6.438984e-04 1.314855e-05 -4.233980e-06 6.440465e-04 -1.636627e-03 3.342029e-05 -1.076171e-05 1.637003e-03 > Transition dipole moment: 1 -> 39 1.119375e-04 -2.285788e-06 7.360493e-07 1.119632e-04 2.845167e-04 -5.809896e-06 1.870851e-06 2.845822e-04 > Transition dipole moment: 1 -> 40 -1.820469e-04 3.717440e-06 -1.197057e-06 1.820888e-04 -4.627173e-04 9.448792e-06 -3.042616e-06 4.628237e-04 > Transition dipole moment: 1 -> 41 8.357829e-05 -1.706688e-06 5.495725e-07 8.359752e-05 2.124349e-04 -4.337968e-06 1.396874e-06 2.124838e-04 > Transition dipole moment: 1 -> 42 2.794647e-04 -5.706734e-06 1.837632e-06 2.795290e-04 7.103287e-04 -1.450507e-05 4.670795e-06 7.104921e-04 > Transition dipole moment: 1 -> 43 8.759910e-05 -1.788794e-06 5.760115e-07 8.761926e-05 2.226548e-04 -4.546661e-06 1.464075e-06 2.227060e-04 > Transition dipole moment: 1 -> 44 -7.572062e-06 1.546232e-07 -4.979040e-08 7.573805e-06 -1.924627e-05 3.930131e-07 -1.265546e-07 1.925069e-05 > Transition dipole moment: 1 -> 45 2.115027e-06 -4.318932e-08 1.390744e-08 2.115513e-06 5.375862e-06 -1.097763e-07 3.534920e-08 5.377099e-06 > Transition dipole moment: 1 -> 46 1.294502e-04 -2.643403e-06 8.512051e-07 1.294800e-04 3.290297e-04 -6.718861e-06 2.163548e-06 3.291054e-04 > Transition dipole moment: 1 -> 47 -8.657138e-05 1.767807e-06 -5.692536e-07 8.659130e-05 -2.200425e-04 4.493319e-06 -1.446899e-06 2.200932e-04 > Transition dipole moment: 1 -> 48 -4.648857e-05 9.493071e-07 -3.056874e-07 4.649926e-05 -1.181622e-04 2.412898e-06 -7.769801e-07 1.181894e-04 > Transition dipole moment: 1 -> 49 1.677689e-05 -3.425879e-07 1.103171e-07 1.678075e-05 4.264261e-05 -8.707717e-07 2.803982e-07 4.265242e-05 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 2 -> 6 9.476577e-03 -1.935259e-04 6.231167e-05 9.478758e-03 2.408706e-02 -4.918937e-04 1.583805e-04 2.409260e-02 > Transition dipole moment: 2 -> 7 2.574945e-04 -5.036151e-06 1.729183e-06 2.575496e-04 6.544859e-04 -1.280062e-05 4.395145e-06 6.546258e-04 > Transition dipole moment: 2 -> 8 -4.846240e-04 9.901905e-06 -3.185728e-06 4.847356e-04 -1.231792e-03 2.516814e-05 -8.097314e-06 1.232075e-03 > Transition dipole moment: 2 -> 9 4.414564e-03 -9.014829e-05 2.902784e-05 4.415580e-03 1.122070e-02 -2.291341e-04 7.378142e-05 1.122329e-02 > Transition dipole moment: 2 -> 10 1.731834e-04 -3.537662e-06 1.138577e-06 1.732233e-04 4.401885e-04 -8.991841e-06 2.893976e-06 4.402898e-04 > Transition dipole moment: 2 -> 11 1.244272e-06 -4.107210e-08 5.639856e-09 1.244963e-06 3.162625e-06 -1.043949e-07 1.433509e-08 3.164380e-06 > Transition dipole moment: 2 -> 12 -5.009630e-04 1.023154e-05 -3.293816e-06 5.010783e-04 -1.273321e-03 2.600599e-05 -8.372047e-06 1.273614e-03 > Transition dipole moment: 2 -> 13 -1.629141e-04 3.311309e-06 -1.073753e-06 1.629513e-04 -4.140864e-04 8.416510e-06 -2.729208e-06 4.141809e-04 > Transition dipole moment: 2 -> 14 -2.917145e-04 5.961318e-06 -1.917460e-06 2.917817e-04 -7.414644e-04 1.515216e-05 -4.873697e-06 7.416352e-04 > Transition dipole moment: 2 -> 15 1.700256e-05 -3.473504e-07 1.117760e-07 1.700648e-05 4.321621e-05 -8.828767e-07 2.841063e-07 4.322616e-05 > Transition dipole moment: 2 -> 16 -5.445113e-05 1.111931e-06 -3.580413e-07 5.446366e-05 -1.384010e-04 2.826248e-06 -9.100504e-07 1.384328e-04 > Transition dipole moment: 2 -> 17 6.228283e-06 -1.329888e-07 4.001217e-08 6.229832e-06 1.583072e-05 -3.380238e-07 1.017008e-07 1.583466e-05 > Transition dipole moment: 2 -> 18 7.992268e-06 -1.721221e-07 5.110625e-08 7.994285e-06 2.031432e-05 -4.374908e-07 1.298992e-07 2.031945e-05 > Transition dipole moment: 2 -> 19 -4.811696e-04 9.825620e-06 -3.163946e-06 4.812803e-04 -1.223011e-03 2.497424e-05 -8.041950e-06 1.223293e-03 > Transition dipole moment: 2 -> 20 -1.518141e-04 3.100113e-06 -9.982538e-07 1.518490e-04 -3.858729e-04 7.879703e-06 -2.537309e-06 3.859617e-04 > Transition dipole moment: 2 -> 21 -2.128060e-05 4.344614e-07 -1.399466e-07 2.128549e-05 -5.408990e-05 1.104291e-06 -3.557088e-07 5.410234e-05 > Transition dipole moment: 2 -> 22 -3.499060e-06 7.627237e-08 -2.222590e-08 3.499962e-06 -8.893726e-06 1.938651e-07 -5.649262e-08 8.896018e-06 > Transition dipole moment: 2 -> 23 -2.038440e-06 4.162289e-08 -1.340425e-08 2.038909e-06 -5.181199e-06 1.057949e-07 -3.407022e-08 5.182391e-06 > Transition dipole moment: 2 -> 24 -1.406605e-06 3.023120e-08 -9.004473e-09 1.406959e-06 -3.575235e-06 7.684006e-08 -2.288709e-08 3.576133e-06 > Transition dipole moment: 2 -> 25 -2.910316e-07 5.943136e-09 -1.913657e-09 2.910986e-07 -7.397288e-07 1.510595e-08 -4.864033e-09 7.398990e-07 > Transition dipole moment: 2 -> 26 1.126049e-06 -2.328930e-08 7.356485e-09 1.126314e-06 2.862131e-06 -5.919552e-08 1.869832e-08 2.862804e-06 > Transition dipole moment: 2 -> 27 8.625021e-06 -1.768450e-07 5.659731e-08 8.627019e-06 2.192262e-05 -4.494952e-07 1.438560e-07 2.192770e-05 > Transition dipole moment: 2 -> 28 -1.955943e-06 4.014699e-08 -1.282792e-08 1.956397e-06 -4.971511e-06 1.020435e-07 -3.260532e-08 4.972665e-06 > Transition dipole moment: 2 -> 29 4.839431e-07 -1.014595e-08 3.139390e-09 4.840596e-07 1.230061e-06 -2.578845e-08 7.979535e-09 1.230357e-06 > Transition dipole moment: 2 -> 30 1.591532e-05 -3.287093e-07 1.040490e-07 1.591906e-05 4.045273e-05 -8.354959e-07 2.644663e-07 4.046222e-05 > Transition dipole moment: 2 -> 31 1.323587e-04 -2.702773e-06 8.703336e-07 1.323892e-04 3.364223e-04 -6.869765e-06 2.212168e-06 3.364997e-04 > Transition dipole moment: 2 -> 32 4.288346e-05 -8.752514e-07 2.820531e-07 4.289332e-05 1.089989e-04 -2.224668e-06 7.169077e-07 1.090240e-04 > Transition dipole moment: 2 -> 33 1.389325e-04 -2.837092e-06 9.135468e-07 1.389645e-04 3.531313e-04 -7.211171e-06 2.322005e-06 3.532125e-04 > Transition dipole moment: 2 -> 34 4.359160e-05 -8.898905e-07 2.866805e-07 4.360162e-05 1.107988e-04 -2.261877e-06 7.286692e-07 1.108243e-04 > Transition dipole moment: 2 -> 35 -1.655609e-05 3.390114e-07 -1.087140e-07 1.655992e-05 -4.208140e-05 8.616813e-07 -2.763234e-07 4.209112e-05 > Transition dipole moment: 2 -> 36 -8.163278e-10 2.399858e-10 3.087177e-11 8.514325e-10 -2.074899e-09 6.099831e-10 7.846824e-11 2.164126e-09 > Transition dipole moment: 2 -> 37 -1.447353e-05 2.947484e-07 -9.530183e-08 1.447685e-05 -3.678805e-05 7.491758e-07 -2.422331e-07 3.679648e-05 > Transition dipole moment: 2 -> 38 -1.988095e-05 4.066270e-07 -1.306220e-07 1.988554e-05 -5.053236e-05 1.033543e-06 -3.320080e-07 5.054401e-05 > Transition dipole moment: 2 -> 39 4.314142e-06 -9.002686e-08 2.805444e-08 4.315172e-06 1.096546e-05 -2.288255e-07 7.130728e-08 1.096808e-05 > Transition dipole moment: 2 -> 40 -5.695291e-06 1.166415e-07 -3.739405e-08 5.696608e-06 -1.447599e-05 2.964733e-07 -9.504622e-08 1.447934e-05 > Transition dipole moment: 2 -> 41 3.170786e-06 -6.608332e-08 2.063297e-08 3.171542e-06 8.059336e-06 -1.679671e-07 5.244378e-08 8.061257e-06 > Transition dipole moment: 2 -> 42 1.035185e-05 -2.153209e-07 6.743061e-08 1.035431e-05 2.631178e-05 -5.472913e-07 1.713916e-07 2.631803e-05 > Transition dipole moment: 2 -> 43 2.583958e-06 -5.259812e-08 1.701800e-08 2.584550e-06 6.567768e-06 -1.336911e-07 4.325546e-08 6.569271e-06 > Transition dipole moment: 2 -> 44 -2.421118e-07 4.969282e-09 -1.587910e-09 2.421680e-07 -6.153870e-07 1.263066e-08 -4.036065e-09 6.155298e-07 > Transition dipole moment: 2 -> 45 7.761024e-08 -1.613036e-09 5.057502e-10 7.762865e-08 1.972656e-07 -4.099929e-09 1.285489e-09 1.973124e-07 > Transition dipole moment: 2 -> 46 4.774694e-06 -9.927938e-08 3.110749e-08 4.775827e-06 1.213606e-05 -2.523431e-07 7.906737e-08 1.213894e-05 > Transition dipole moment: 2 -> 47 -2.943495e-06 6.076776e-08 -1.924782e-08 2.944185e-06 -7.481619e-06 1.544563e-07 -4.892308e-08 7.483373e-06 > Transition dipole moment: 2 -> 48 -1.387309e-06 2.827452e-08 -9.131176e-09 1.387627e-06 -3.526189e-06 7.186667e-08 -2.320914e-08 3.526998e-06 > Transition dipole moment: 2 -> 49 5.722773e-07 -1.181803e-08 3.741611e-09 5.724115e-07 1.454584e-06 -3.003845e-08 9.510229e-09 1.454925e-06 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 3 -> 6 7.787649e-02 -9.581102e-04 3.368421e-04 7.788312e-02 1.979423e-01 -2.435274e-03 8.561673e-04 1.979592e-01 > Transition dipole moment: 3 -> 7 -4.454871e-03 2.224203e-04 -5.021343e-05 4.460702e-03 -1.132315e-02 5.653361e-04 -1.276298e-04 1.133798e-02 > Transition dipole moment: 3 -> 8 -2.712641e-03 3.695798e-05 -1.235172e-05 2.712921e-03 -6.894847e-03 9.393783e-05 -3.139494e-05 6.895558e-03 > Transition dipole moment: 3 -> 9 -1.593120e-02 2.100228e-04 -7.307667e-05 1.593275e-02 -4.049307e-02 5.338248e-04 -1.857424e-04 4.049701e-02 > Transition dipole moment: 3 -> 10 1.534313e-03 -1.964623e-05 6.780993e-06 1.534454e-03 3.899837e-03 -4.993574e-05 1.723557e-05 3.900194e-03 > Transition dipole moment: 3 -> 11 1.105715e-03 -2.555063e-05 7.007445e-06 1.106033e-03 2.810448e-03 -6.494324e-05 1.781115e-05 2.811255e-03 > Transition dipole moment: 3 -> 12 1.522199e-02 -1.906003e-04 6.704162e-05 1.522333e-02 3.869045e-02 -4.844577e-04 1.704028e-04 3.869385e-02 > Transition dipole moment: 3 -> 13 2.189040e-02 -2.860198e-04 9.845762e-05 2.189249e-02 5.563985e-02 -7.269899e-04 2.502543e-04 5.564516e-02 > Transition dipole moment: 3 -> 14 1.030879e-02 -1.265232e-04 4.492164e-05 1.030966e-02 2.620233e-02 -3.215900e-04 1.141794e-04 2.620456e-02 > Transition dipole moment: 3 -> 15 9.491179e-05 -1.257236e-06 4.255787e-07 9.492107e-05 2.412418e-04 -3.195577e-06 1.081713e-06 2.412653e-04 > Transition dipole moment: 3 -> 16 -6.479999e-05 6.831561e-07 -2.476535e-07 6.480406e-05 -1.647052e-04 1.736410e-06 -6.294725e-07 1.647155e-04 > Transition dipole moment: 3 -> 17 5.543165e-03 -7.371676e-05 2.515643e-05 5.543712e-03 1.408932e-02 -1.873694e-04 6.394129e-05 1.409071e-02 > Transition dipole moment: 3 -> 18 5.532926e-03 -7.591095e-05 2.553695e-05 5.533505e-03 1.406330e-02 -1.929464e-04 6.490848e-05 1.406477e-02 > Transition dipole moment: 3 -> 19 2.225625e-04 -4.073371e-06 1.335314e-06 2.226038e-04 5.656975e-04 -1.035348e-05 3.394029e-06 5.658024e-04 > Transition dipole moment: 3 -> 20 6.520642e-05 -1.202627e-06 3.956347e-07 6.521871e-05 1.657382e-04 -3.056774e-06 1.005603e-06 1.657695e-04 > Transition dipole moment: 3 -> 21 -3.227991e-04 3.913386e-06 -1.390102e-06 3.228258e-04 -8.204735e-04 9.946838e-06 -3.533288e-06 8.205414e-04 > Transition dipole moment: 3 -> 22 -2.453485e-04 6.666459e-06 -1.736951e-06 2.454452e-04 -6.236138e-04 1.694445e-05 -4.414890e-06 6.238596e-04 > Transition dipole moment: 3 -> 23 9.555251e-03 -1.196257e-04 4.200177e-05 9.556092e-03 2.428703e-02 -3.040583e-04 1.067579e-04 2.428917e-02 > Transition dipole moment: 3 -> 24 -7.136258e-05 2.017087e-06 -5.194346e-07 7.139297e-05 -1.813856e-04 5.126926e-06 -1.320271e-06 1.814629e-04 > Transition dipole moment: 3 -> 25 3.009075e-03 -3.767003e-05 1.322652e-05 3.009340e-03 7.648308e-03 -9.574769e-05 3.361846e-05 7.648982e-03 > Transition dipole moment: 3 -> 26 -3.514770e-05 2.223861e-07 -1.148591e-07 3.514859e-05 -8.933656e-05 5.652491e-07 -2.919427e-07 8.933883e-05 > Transition dipole moment: 3 -> 27 2.303420e-04 -3.398557e-06 1.104757e-06 2.303698e-04 5.854712e-04 -8.638271e-06 2.808013e-06 5.855416e-04 > Transition dipole moment: 3 -> 28 -2.038153e-05 4.040085e-07 -1.163991e-07 2.038587e-05 -5.180469e-05 1.026887e-06 -2.958570e-07 5.181571e-05 > Transition dipole moment: 3 -> 29 -4.622986e-06 -1.380034e-07 1.548604e-08 4.625071e-06 -1.175046e-05 -3.507697e-07 3.936160e-08 1.175576e-05 > Transition dipole moment: 3 -> 30 1.804666e-03 -2.532619e-05 8.429900e-06 1.804863e-03 4.587004e-03 -6.437277e-05 2.142667e-05 4.587506e-03 > Transition dipole moment: 3 -> 31 1.090605e-04 -9.890281e-07 3.770906e-07 1.090656e-04 2.772042e-04 -2.513859e-06 9.584688e-07 2.772172e-04 > Transition dipole moment: 3 -> 32 -1.550877e-04 2.386055e-06 -7.740081e-07 1.551079e-04 -3.941936e-04 6.064748e-06 -1.967333e-06 3.942452e-04 > Transition dipole moment: 3 -> 33 -2.632931e-04 3.629657e-06 -1.253410e-06 2.633211e-04 -6.692244e-04 9.225671e-06 -3.185850e-06 6.692956e-04 > Transition dipole moment: 3 -> 34 -1.537513e-04 2.237470e-06 -7.441269e-07 1.537694e-04 -3.907969e-04 5.687082e-06 -1.891382e-06 3.908428e-04 > Transition dipole moment: 3 -> 35 1.018461e-05 5.245904e-07 -7.067890e-08 1.019836e-05 2.588670e-05 1.333376e-06 -1.796479e-07 2.592164e-05 > Transition dipole moment: 3 -> 36 -5.503067e-05 8.558808e-07 -2.725125e-07 5.503800e-05 -1.398740e-04 2.175432e-06 -6.926579e-07 1.398927e-04 > Transition dipole moment: 3 -> 37 7.410427e-04 -9.917633e-06 3.378415e-06 7.411167e-04 1.883543e-03 -2.520811e-05 8.587077e-06 1.883731e-03 > Transition dipole moment: 3 -> 38 1.121593e-04 -9.695471e-07 4.182891e-07 1.121643e-04 2.850806e-04 -2.464343e-06 1.063185e-06 2.850932e-04 > Transition dipole moment: 3 -> 39 8.038521e-04 -1.149529e-05 3.794924e-06 8.039432e-04 2.043189e-03 -2.921811e-05 9.645736e-06 2.043420e-03 > Transition dipole moment: 3 -> 40 5.534966e-06 1.712449e-07 -1.835881e-08 5.537645e-06 1.406848e-05 4.352613e-07 -4.666346e-08 1.407529e-05 > Transition dipole moment: 3 -> 41 4.781157e-04 -6.975027e-06 2.282280e-06 4.781720e-04 1.215249e-03 -1.772875e-05 5.800979e-06 1.215392e-03 > Transition dipole moment: 3 -> 42 1.322701e-03 -1.947159e-05 6.345651e-06 1.322859e-03 3.361971e-03 -4.949187e-05 1.612904e-05 3.362374e-03 > Transition dipole moment: 3 -> 43 -6.447546e-05 9.389517e-07 -3.082267e-07 6.448303e-05 -1.638803e-04 2.386578e-06 -7.834342e-07 1.638996e-04 > Transition dipole moment: 3 -> 44 6.337622e-06 -6.107639e-08 2.456815e-08 6.337964e-06 1.610863e-05 -1.552407e-07 6.244602e-08 1.610950e-05 > Transition dipole moment: 3 -> 45 7.169722e-05 -9.184357e-07 3.189553e-07 7.170381e-05 1.822362e-04 -2.334431e-06 8.107036e-07 1.822530e-04 > Transition dipole moment: 3 -> 46 4.484681e-04 -6.931429e-06 2.211641e-06 4.485271e-04 1.139893e-03 -1.761794e-05 5.621433e-06 1.140043e-03 > Transition dipole moment: 3 -> 47 -1.418234e-04 2.261612e-06 -7.118180e-07 1.418432e-04 -3.604792e-04 5.748446e-06 -1.809261e-06 3.605296e-04 > Transition dipole moment: 3 -> 48 5.447761e-05 -7.266172e-07 2.479907e-07 5.448302e-05 1.384683e-04 -1.846877e-06 6.303297e-07 1.384820e-04 > Transition dipole moment: 3 -> 49 2.290800e-05 -3.839196e-07 1.183660e-07 2.291152e-05 5.822635e-05 -9.758266e-07 3.008564e-07 5.823530e-05 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 > Transition dipole moment: 4 -> 6 -1.617256e-02 3.672224e-04 -1.094116e-04 1.617710e-02 -4.110655e-02 9.333865e-04 -2.780965e-04 4.111809e-02 > Transition dipole moment: 4 -> 7 3.967575e-01 -8.938473e-03 2.471509e-03 3.968658e-01 1.008457e+00 -2.271934e-02 6.281952e-03 1.008733e+00 > Transition dipole moment: 4 -> 8 1.010163e-02 -2.270273e-04 6.328227e-05 1.010438e-02 2.567578e-02 -5.770459e-04 1.608475e-04 2.568277e-02 > Transition dipole moment: 4 -> 9 -3.588846e-03 8.070588e-05 -2.067355e-05 3.589813e-03 -9.121939e-03 2.051339e-04 -5.254693e-05 9.124396e-03 > Transition dipole moment: 4 -> 10 -2.097183e-03 4.811031e-05 -1.315406e-05 2.097776e-03 -5.330508e-03 1.222842e-04 -3.343429e-05 5.332015e-03 > Transition dipole moment: 4 -> 11 -2.796480e-02 6.302683e-04 -1.742651e-04 2.797245e-02 -7.107945e-02 1.601982e-03 -4.429378e-04 7.109888e-02 > Transition dipole moment: 4 -> 12 3.712818e-03 -7.807294e-05 2.196317e-05 3.713703e-03 9.437043e-03 -1.984417e-04 5.582481e-05 9.439294e-03 > Transition dipole moment: 4 -> 13 -2.673842e-02 6.108609e-04 -1.681639e-04 2.674593e-02 -6.796231e-02 1.552654e-03 -4.274300e-04 6.798139e-02 > Transition dipole moment: 4 -> 14 8.323947e-03 -1.836077e-04 5.106909e-05 8.326129e-03 2.115737e-02 -4.666844e-04 1.298047e-04 2.116291e-02 > Transition dipole moment: 4 -> 15 -2.694582e-04 6.103746e-06 -1.686029e-06 2.695326e-04 -6.848945e-04 1.551418e-05 -4.285460e-06 6.850836e-04 > Transition dipole moment: 4 -> 16 3.550996e-05 -7.552341e-07 2.339958e-07 3.551876e-05 9.025734e-05 -1.919614e-06 5.947582e-07 9.027971e-05 > Transition dipole moment: 4 -> 17 -1.016007e-02 2.311070e-04 -6.368618e-05 1.016290e-02 -2.582434e-02 5.874155e-04 -1.618742e-04 2.583152e-02 > Transition dipole moment: 4 -> 18 -1.572535e-02 3.564342e-04 -9.835078e-05 1.572970e-02 -3.996987e-02 9.059657e-04 -2.499828e-04 3.998092e-02 > Transition dipole moment: 4 -> 19 4.340846e-06 -4.425670e-07 -2.059633e-08 4.363397e-06 1.103333e-05 -1.124893e-06 -5.235066e-08 1.109065e-05 > Transition dipole moment: 4 -> 20 4.848258e-05 -1.202156e-06 2.873775e-07 4.849833e-05 1.232304e-04 -3.055576e-06 7.304409e-07 1.232705e-04 > Transition dipole moment: 4 -> 21 -2.025554e-04 5.109836e-06 -1.171831e-06 2.026232e-04 -5.148445e-04 1.298791e-05 -2.978498e-06 5.150169e-04 > Transition dipole moment: 4 -> 22 8.609962e-03 -1.940120e-04 5.364684e-05 8.612315e-03 2.188435e-02 -4.931295e-04 1.363567e-04 2.189033e-02 > Transition dipole moment: 4 -> 23 3.781885e-04 -4.669156e-06 1.654176e-06 3.782209e-04 9.612594e-04 -1.186781e-05 4.204497e-06 9.613419e-04 > Transition dipole moment: 4 -> 24 2.693332e-03 -6.068267e-05 1.678169e-05 2.694067e-03 6.845768e-03 -1.542400e-04 4.265481e-05 6.847638e-03 > Transition dipole moment: 4 -> 25 1.211884e-04 -1.526442e-06 5.330768e-07 1.211992e-04 3.080303e-04 -3.879830e-06 1.354946e-06 3.080577e-04 > Transition dipole moment: 4 -> 26 -5.285403e-04 1.187406e-05 -3.291063e-06 5.286839e-04 -1.343416e-03 3.018085e-05 -8.365049e-06 1.343781e-03 > Transition dipole moment: 4 -> 27 -1.277494e-03 2.887257e-05 -7.973421e-06 1.277845e-03 -3.247065e-03 7.338678e-05 -2.026642e-05 3.247958e-03 > Transition dipole moment: 4 -> 28 3.687016e-04 -8.348862e-06 2.294506e-06 3.688033e-04 9.371462e-04 -2.122070e-05 5.832053e-06 9.374046e-04 > Transition dipole moment: 4 -> 29 -4.717852e-04 1.062648e-05 -2.938001e-06 4.719140e-04 -1.199159e-03 2.700983e-05 -7.467655e-06 1.199486e-03 > Transition dipole moment: 4 -> 30 -6.570739e-03 1.488055e-04 -4.105093e-05 6.572552e-03 -1.670116e-02 3.782260e-04 -1.043411e-04 1.670576e-02 > Transition dipole moment: 4 -> 31 2.090356e-05 9.833435e-07 2.557962e-07 2.092824e-05 5.313156e-05 2.499410e-06 6.501693e-07 5.319428e-05 > Transition dipole moment: 4 -> 32 7.705855e-04 -1.695306e-05 4.855142e-06 7.707872e-04 1.958633e-03 -4.309040e-05 1.234054e-05 1.959146e-03 > Transition dipole moment: 4 -> 33 -1.007302e-04 2.303799e-06 -5.975252e-07 1.007583e-04 -2.560307e-04 5.855675e-06 -1.518758e-06 2.561021e-04 > Transition dipole moment: 4 -> 34 4.629833e-04 -1.044110e-05 2.898748e-06 4.631101e-04 1.176787e-03 -2.653864e-05 7.367885e-06 1.177109e-03 > Transition dipole moment: 4 -> 35 1.665361e-03 -3.750861e-05 1.037210e-05 1.665816e-03 4.232926e-03 -9.533739e-05 2.636325e-05 4.234082e-03 > Transition dipole moment: 4 -> 36 3.963319e-04 -8.921459e-06 2.475270e-06 3.964401e-04 1.007376e-03 -2.267609e-05 6.291510e-06 1.007650e-03 > Transition dipole moment: 4 -> 37 -1.410491e-03 3.205683e-05 -8.840422e-06 1.410883e-03 -3.585112e-03 8.148036e-05 -2.247012e-05 3.586108e-03 > Transition dipole moment: 4 -> 38 1.170720e-03 -2.634123e-05 7.282369e-06 1.171039e-03 2.975673e-03 -6.695273e-05 1.850994e-05 2.976484e-03 > Transition dipole moment: 4 -> 39 -3.420238e-03 7.735199e-05 -2.136291e-05 3.421179e-03 -8.693379e-03 1.966092e-04 -5.429912e-05 8.695772e-03 > Transition dipole moment: 4 -> 40 6.218594e-04 -1.435077e-05 3.839436e-06 6.220368e-04 1.580609e-03 -3.647602e-05 9.758874e-06 1.581060e-03 > Transition dipole moment: 4 -> 41 -2.367184e-03 5.348328e-05 -1.478183e-05 2.367834e-03 -6.016782e-03 1.359410e-04 -3.757168e-05 6.018435e-03 > Transition dipole moment: 4 -> 42 -6.979510e-03 1.577133e-04 -4.357164e-05 6.981427e-03 -1.774015e-02 4.008673e-04 -1.107481e-04 1.774502e-02 > Transition dipole moment: 4 -> 43 2.961580e-04 -6.694592e-06 1.849489e-06 2.962394e-04 7.527587e-04 -1.701596e-05 4.700934e-06 7.529657e-04 > Transition dipole moment: 4 -> 44 4.581104e-05 -1.040956e-06 2.837445e-07 4.582374e-05 1.164401e-04 -2.645846e-06 7.212066e-07 1.164724e-04 > Transition dipole moment: 4 -> 45 -4.752019e-05 1.097352e-06 -3.014252e-07 4.753382e-05 -1.207843e-04 2.789192e-06 -7.661466e-07 1.208189e-04 > Transition dipole moment: 4 -> 46 -3.162521e-03 7.140493e-05 -1.973156e-05 3.163389e-03 -8.038328e-03 1.814933e-04 -5.015264e-05 8.040533e-03 > Transition dipole moment: 4 -> 47 1.176150e-03 -2.656010e-05 7.335012e-06 1.176473e-03 2.989476e-03 -6.750906e-05 1.864375e-05 2.990296e-03 > Transition dipole moment: 4 -> 48 -9.162908e-05 1.945316e-06 -5.882829e-07 9.165161e-05 -2.328979e-04 4.944502e-06 -1.495266e-06 2.329552e-04 > Transition dipole moment: 4 -> 49 -2.350635e-04 5.304070e-06 -1.465759e-06 2.351279e-04 -5.974720e-04 1.348160e-05 -3.725587e-06 5.976357e-04 > Transition dipole moment: 5 -> 6 -2.018345e-03 3.747546e-05 -1.056324e-05 2.018721e-03 -5.130123e-03 9.525313e-05 -2.684909e-05 5.131077e-03 > Transition dipole moment: 5 -> 7 7.879402e-03 -1.794532e-04 4.941893e-05 7.881601e-03 2.002745e-02 -4.561247e-04 1.256104e-04 2.003303e-02 > Transition dipole moment: 5 -> 8 2.657803e-04 -5.866353e-06 1.601356e-06 2.658498e-04 6.755462e-04 -1.491078e-05 4.070242e-06 6.757230e-04 > Transition dipole moment: 5 -> 9 2.567999e-04 -3.424529e-05 -8.589194e-06 2.592156e-04 6.527204e-04 -8.704285e-05 -2.183156e-05 6.588604e-04 > Transition dipole moment: 5 -> 10 -6.345122e-05 -2.857238e-07 -8.218584e-07 6.345719e-05 -1.612770e-04 -7.262377e-07 -2.088956e-06 1.612921e-04 > Transition dipole moment: 5 -> 11 -5.692356e-04 1.278782e-05 -3.565774e-06 5.693904e-04 -1.446853e-03 3.250340e-05 -9.063296e-06 1.447246e-03 > Transition dipole moment: 5 -> 12 -1.745938e-04 1.380650e-06 -7.153932e-07 1.746007e-04 -4.437733e-04 3.509263e-06 -1.818349e-06 4.437909e-04 > Transition dipole moment: 5 -> 13 -8.854460e-04 1.547659e-05 -5.308682e-06 8.855971e-04 -2.250580e-03 3.933757e-05 -1.349333e-05 2.250964e-03 > Transition dipole moment: 5 -> 14 -1.856117e-06 -2.357069e-06 4.863346e-08 3.000552e-06 -4.717780e-06 -5.991073e-06 1.236140e-07 7.626643e-06 > Transition dipole moment: 5 -> 15 -7.279794e-06 1.637446e-07 -3.875224e-08 7.281739e-06 -1.850340e-05 4.161973e-07 -9.849840e-08 1.850834e-05 > Transition dipole moment: 5 -> 16 3.913678e-06 -2.557067e-07 -3.166690e-08 3.922151e-06 9.947580e-06 -6.499418e-07 -8.048926e-08 9.969115e-06 > Transition dipole moment: 5 -> 17 -2.899253e-04 5.015626e-06 -1.885075e-06 2.899748e-04 -7.369167e-04 1.274845e-05 -4.791385e-06 7.370426e-04 > Transition dipole moment: 5 -> 18 -3.993318e-04 7.465204e-06 -2.592369e-06 3.994100e-04 -1.015001e-03 1.897466e-05 -6.589146e-06 1.015199e-03 > Transition dipole moment: 5 -> 19 3.550679e-06 -4.715425e-07 -1.174492e-07 3.583778e-06 9.024927e-06 -1.198542e-06 -2.985261e-07 9.109057e-06 > Transition dipole moment: 5 -> 20 2.126885e-06 -1.681013e-07 -2.989776e-08 2.133727e-06 5.406004e-06 -4.272708e-07 -7.599255e-08 5.423395e-06 > Transition dipole moment: 5 -> 21 9.426482e-06 -9.810750e-07 -1.788507e-07 9.479085e-06 2.395973e-05 -2.493644e-06 -4.545933e-07 2.409344e-05 > Transition dipole moment: 5 -> 22 1.738196e-04 -3.945009e-06 1.083414e-06 1.738677e-04 4.418053e-04 -1.002721e-05 2.753763e-06 4.419277e-04 > Transition dipole moment: 5 -> 23 -1.515025e-04 1.870280e-06 -6.731547e-07 1.515155e-04 -3.850810e-04 4.753779e-06 -1.710989e-06 3.851141e-04 > Transition dipole moment: 5 -> 24 5.435115e-05 -1.241617e-06 3.368802e-07 5.436638e-05 1.381469e-04 -3.155875e-06 8.562643e-07 1.381856e-04 > Transition dipole moment: 5 -> 25 -4.776732e-05 5.982686e-07 -2.102519e-07 4.777152e-05 -1.214124e-04 1.520647e-06 -5.344072e-07 1.214231e-04 > Transition dipole moment: 5 -> 26 -9.939475e-06 2.255077e-07 -6.700766e-08 9.942259e-06 -2.526363e-05 5.731835e-07 -1.703165e-07 2.527071e-05 > Transition dipole moment: 5 -> 27 -2.896445e-05 5.799000e-07 -1.894148e-07 2.897087e-05 -7.362030e-05 1.473959e-06 -4.814445e-07 7.363663e-05 > Transition dipole moment: 5 -> 28 7.247271e-06 -1.243024e-07 5.529772e-08 7.248548e-06 1.842073e-05 -3.159453e-07 1.405528e-07 1.842397e-05 > Transition dipole moment: 5 -> 29 -9.089228e-06 1.723914e-07 -6.904383e-08 9.091125e-06 -2.310252e-05 4.381753e-07 -1.754920e-07 2.310734e-05 > Transition dipole moment: 5 -> 30 -1.576080e-04 2.840654e-06 -1.084933e-06 1.576373e-04 -4.005996e-04 7.220223e-06 -2.757625e-06 4.006741e-04 > Transition dipole moment: 5 -> 31 7.143676e-06 -4.042455e-07 5.928329e-08 7.155351e-06 1.815742e-05 -1.027490e-06 1.506831e-07 1.818709e-05 > Transition dipole moment: 5 -> 32 2.042710e-05 -4.639852e-07 1.442572e-07 2.043288e-05 5.192053e-05 -1.179333e-06 3.666654e-07 5.193521e-05 > Transition dipole moment: 5 -> 33 -3.400099e-06 1.407522e-06 4.014643e-07 3.701752e-06 -8.642193e-06 3.577566e-06 1.020421e-06 9.408917e-06 > Transition dipole moment: 5 -> 34 9.740910e-06 2.520736e-07 2.071023e-07 9.746371e-06 2.475893e-05 6.407074e-07 5.264017e-07 2.477281e-05 > Transition dipole moment: 5 -> 35 3.266195e-05 -6.696890e-07 2.312430e-07 3.266963e-05 8.301842e-05 -1.702180e-06 5.877612e-07 8.303794e-05 > Transition dipole moment: 5 -> 36 8.911634e-06 -1.915180e-07 5.707082e-08 8.913875e-06 2.265112e-05 -4.867903e-07 1.450596e-07 2.265681e-05 > Transition dipole moment: 5 -> 37 -3.970234e-05 7.213817e-07 -2.494264e-07 3.970967e-05 -1.009133e-04 1.833570e-06 -6.339787e-07 1.009319e-04 > Transition dipole moment: 5 -> 38 2.127304e-05 -4.547112e-07 1.523747e-07 2.127844e-05 5.407067e-05 -1.155761e-06 3.872980e-07 5.408441e-05 > Transition dipole moment: 5 -> 39 -8.019981e-05 1.496380e-06 -5.479661e-07 8.021565e-05 -2.038476e-04 3.803419e-06 -1.392791e-06 2.038879e-04 > Transition dipole moment: 5 -> 40 8.881033e-06 5.338076e-08 1.199104e-07 8.882003e-06 2.257334e-05 1.356804e-07 3.047819e-07 2.257580e-05 > Transition dipole moment: 5 -> 41 -5.445116e-05 1.050887e-06 -3.675369e-07 5.446254e-05 -1.384011e-04 2.671090e-06 -9.341858e-07 1.384300e-04 > Transition dipole moment: 5 -> 42 -1.585885e-04 3.031551e-06 -1.082616e-06 1.586211e-04 -4.030918e-04 7.705435e-06 -2.751736e-06 4.031748e-04 > Transition dipole moment: 5 -> 43 6.802266e-06 -1.242929e-07 4.775211e-08 6.803569e-06 1.728964e-05 -3.159212e-07 1.213738e-07 1.729295e-05 > Transition dipole moment: 5 -> 44 6.919557e-07 -9.650640e-09 6.218072e-09 6.920510e-07 1.758776e-06 -2.452948e-08 1.580477e-08 1.759018e-06 > Transition dipole moment: 5 -> 45 -2.139447e-06 3.564022e-08 -1.189845e-08 2.139776e-06 -5.437932e-06 9.058842e-08 -3.024284e-08 5.438770e-06 > Transition dipole moment: 5 -> 46 -6.928932e-05 1.329043e-06 -4.822073e-07 6.930374e-05 -1.761159e-04 3.378092e-06 -1.225649e-06 1.761526e-04 > Transition dipole moment: 5 -> 47 2.527822e-05 -4.898829e-07 1.752468e-07 2.528357e-05 6.425083e-05 -1.245158e-06 4.454331e-07 6.426444e-05 > Transition dipole moment: 5 -> 48 -3.997054e-06 1.690203e-07 -3.412699e-09 4.000628e-06 -1.015950e-05 4.296067e-07 -8.674217e-09 1.016858e-05 > Transition dipole moment: 5 -> 49 -4.976382e-06 9.720304e-08 -3.478596e-08 4.977453e-06 -1.264870e-05 2.470655e-07 -8.841710e-08 1.265143e-05 > Transition dipole moment: 6 -> 7 4.625819e-03 -4.103602e-04 -2.575379e-05 4.644057e-03 1.175766e-02 -1.043032e-03 -6.545962e-05 1.180402e-02 > Transition dipole moment: 6 -> 8 -1.801024e-02 9.380025e-04 -4.364233e-05 1.803470e-02 -4.577748e-02 2.384165e-03 -1.109278e-04 4.583966e-02 > Transition dipole moment: 6 -> 9 3.710749e-02 -1.181351e-02 -3.608759e-03 3.910944e-02 9.431786e-02 -3.002695e-02 -9.172551e-03 9.940630e-02 > Transition dipole moment: 6 -> 10 1.761190e-03 -4.206561e-04 -1.710113e-04 1.818787e-03 4.476498e-03 -1.069201e-03 -4.346674e-04 4.622896e-03 > Transition dipole moment: 6 -> 11 4.436798e-04 7.983252e-05 -8.324727e-07 4.508056e-04 1.127722e-03 2.029141e-04 -2.115935e-06 1.145834e-03 > Transition dipole moment: 6 -> 12 3.389552e-04 -3.085839e-04 -4.668816e-05 4.607542e-04 8.615383e-04 -7.843422e-04 -1.186695e-04 1.171121e-03 > Transition dipole moment: 6 -> 13 1.703059e-03 9.943517e-04 -1.145076e-04 1.975413e-03 4.328744e-03 2.527390e-03 -2.910495e-04 5.020999e-03 > Transition dipole moment: 6 -> 14 8.027012e-04 -7.182272e-04 -1.144269e-04 1.083177e-03 2.040263e-03 -1.825552e-03 -2.908443e-04 2.753163e-03 > Transition dipole moment: 6 -> 15 1.904003e-04 1.588639e-05 3.034533e-06 1.910860e-04 4.839493e-04 4.037918e-05 7.713015e-06 4.856922e-04 > Transition dipole moment: 6 -> 16 -9.303379e-04 -2.013553e-05 -2.479616e-05 9.308860e-04 -2.364683e-03 -5.117941e-05 -6.302557e-05 2.366077e-03 > Transition dipole moment: 6 -> 17 5.418757e-04 5.334278e-04 -6.645589e-05 7.632764e-04 1.377311e-03 1.355838e-03 -1.689141e-04 1.940055e-03 > Transition dipole moment: 6 -> 18 7.381755e-04 5.808854e-04 -7.098983e-05 9.420034e-04 1.876255e-03 1.476464e-03 -1.804382e-04 2.394334e-03 > Transition dipole moment: 6 -> 19 -1.171798e-03 -2.389749e-04 -7.657242e-05 1.198367e-03 -2.978414e-03 -6.074138e-04 -1.946277e-04 3.045945e-03 > Transition dipole moment: 6 -> 20 -3.784652e-04 -7.490711e-05 -2.382219e-05 3.865417e-04 -9.619627e-04 -1.903949e-04 -6.054998e-05 9.824911e-04 > Transition dipole moment: 6 -> 21 -4.669133e-03 2.564663e-05 -9.803553e-05 4.670232e-03 -1.186775e-02 6.518725e-05 -2.491815e-04 1.187055e-02 > Transition dipole moment: 6 -> 22 -1.581122e-04 5.889888e-06 -2.126255e-06 1.582362e-04 -4.018812e-04 1.497061e-05 -5.404403e-06 4.021963e-04 > Transition dipole moment: 6 -> 23 5.318791e-04 -1.412162e-05 -4.764567e-07 5.320668e-04 1.351902e-03 -3.589358e-05 -1.211032e-06 1.352379e-03 > Transition dipole moment: 6 -> 24 -8.530277e-05 2.011670e-06 -1.530014e-06 8.534020e-05 -2.168181e-04 5.113155e-06 -3.888908e-06 2.169132e-04 > Transition dipole moment: 6 -> 25 2.312904e-04 -2.531486e-06 8.726296e-07 2.313059e-04 5.878817e-04 -6.434397e-06 2.218004e-06 5.879211e-04 > Transition dipole moment: 6 -> 26 1.338647e-04 2.047012e-05 -2.421543e-07 1.354210e-04 3.402503e-04 5.202988e-05 -6.154949e-07 3.442059e-04 > Transition dipole moment: 6 -> 27 8.061482e-05 3.998998e-05 -3.529476e-06 9.005779e-05 2.049025e-04 1.016444e-04 -8.971035e-06 2.289041e-04 > Transition dipole moment: 6 -> 28 2.321256e-04 -2.086469e-05 3.884866e-06 2.330939e-04 5.900047e-04 -5.303278e-05 9.874346e-06 5.924656e-04 > Transition dipole moment: 6 -> 29 1.309781e-05 2.410335e-05 -3.580025e-06 2.766479e-05 3.329131e-05 6.126462e-05 -9.099517e-06 7.031690e-05 > Transition dipole moment: 6 -> 30 -8.442079e-05 3.498446e-04 -4.420060e-05 3.625904e-04 -2.145763e-04 8.892164e-04 -1.123467e-04 9.216131e-04 > Transition dipole moment: 6 -> 31 -9.741212e-03 6.377350e-04 -6.844187e-06 9.762067e-03 -2.475970e-02 1.620961e-03 -1.739619e-05 2.481270e-02 > Transition dipole moment: 6 -> 32 -3.269976e-03 1.752897e-04 2.696734e-06 3.274672e-03 -8.311452e-03 4.455421e-04 6.854416e-06 8.323388e-03 > Transition dipole moment: 6 -> 33 -1.382486e-03 6.012205e-04 1.718777e-04 1.517325e-03 -3.513929e-03 1.528150e-03 4.368696e-04 3.856656e-03 > Transition dipole moment: 6 -> 34 -5.058652e-04 1.607161e-04 5.853021e-05 5.339991e-04 -1.285781e-03 4.084997e-04 1.487690e-04 1.357291e-03 > Transition dipole moment: 6 -> 35 -1.096285e-04 -2.099432e-04 3.060973e-06 2.368627e-04 -2.786479e-04 -5.336226e-04 7.780218e-06 6.020451e-04 > Transition dipole moment: 6 -> 36 -2.102135e-04 -1.817668e-05 -1.850614e-07 2.109979e-04 -5.343094e-04 -4.620052e-05 -4.703793e-07 5.363033e-04 > Transition dipole moment: 6 -> 37 3.339954e-05 1.525320e-05 -7.736006e-06 3.752380e-05 8.489318e-05 3.876977e-05 -1.966297e-05 9.537599e-05 > Transition dipole moment: 6 -> 38 -1.062269e-04 -2.498553e-05 3.939247e-06 1.091968e-04 -2.700018e-04 -6.350689e-05 1.001257e-05 2.775506e-04 > Transition dipole moment: 6 -> 39 2.910859e-04 1.322066e-04 -1.995148e-05 3.203242e-04 7.398666e-04 3.360356e-04 -5.071161e-05 8.141832e-04 > Transition dipole moment: 6 -> 40 2.435784e-03 -1.126164e-04 2.793220e-05 2.438546e-03 6.191148e-03 -2.862423e-04 7.099658e-05 6.198168e-03 > Transition dipole moment: 6 -> 41 3.411309e-04 8.536692e-05 -1.081657e-05 3.518165e-04 8.670685e-04 2.169811e-04 -2.749298e-05 8.942284e-04 > Transition dipole moment: 6 -> 42 6.069822e-04 2.647070e-04 -3.595881e-05 6.631668e-04 1.542795e-03 6.728181e-04 -9.139819e-05 1.685602e-03 > Transition dipole moment: 6 -> 43 -4.748943e-06 -1.405321e-05 2.190400e-06 1.499477e-05 -1.207061e-05 -3.571971e-05 5.567442e-06 3.811291e-05 > Transition dipole moment: 6 -> 44 8.258504e-05 -2.380987e-06 8.013815e-07 8.262324e-05 2.099103e-04 -6.051867e-06 2.036909e-06 2.100074e-04 > Transition dipole moment: 6 -> 45 1.988784e-05 1.501777e-06 -1.034628e-07 1.994473e-05 5.054985e-05 3.817137e-06 -2.629762e-07 5.069445e-05 > Transition dipole moment: 6 -> 46 2.503569e-04 1.232602e-04 -1.749985e-05 2.796031e-04 6.363438e-04 3.132962e-04 -4.448018e-05 7.106802e-04 > Transition dipole moment: 6 -> 47 1.424139e-05 -5.006887e-05 6.070490e-06 5.240764e-05 3.619802e-05 -1.272624e-04 1.542965e-05 1.332070e-04 > Transition dipole moment: 6 -> 48 1.010348e-03 -3.141208e-05 9.696153e-06 1.010882e-03 2.568048e-03 -7.984156e-05 2.464517e-05 2.569407e-03 > Transition dipole moment: 6 -> 49 1.279477e-05 8.946768e-06 -1.218757e-06 1.566002e-05 3.252106e-05 2.274042e-05 -3.097771e-06 3.980380e-05 > Transition dipole moment: 7 -> 8 3.115386e-03 -5.506919e-05 2.225321e-05 3.115952e-03 7.918524e-03 -1.399720e-04 5.656204e-05 7.919963e-03 > Transition dipole moment: 7 -> 9 7.617004e-04 -1.904116e-04 -2.136647e-04 8.136932e-04 1.936050e-03 -4.839782e-04 -5.430817e-04 2.068202e-03 > Transition dipole moment: 7 -> 10 -2.774965e-04 -6.609102e-04 -3.079188e-05 7.174641e-04 -7.053260e-04 -1.679866e-03 -7.826516e-05 1.823612e-03 > Transition dipole moment: 7 -> 11 -9.936145e-03 -2.367393e-04 -7.479542e-05 9.939246e-03 -2.525517e-02 -6.017315e-04 -1.901110e-04 2.526305e-02 > Transition dipole moment: 7 -> 12 7.367177e-04 4.744873e-05 -2.801184e-05 7.387754e-04 1.872550e-03 1.206027e-04 -7.119900e-05 1.877780e-03 > Transition dipole moment: 7 -> 13 -5.829847e-03 -6.503071e-03 -2.362645e-04 8.736869e-03 -1.481800e-02 -1.652916e-02 -6.005247e-04 2.220691e-02 > Transition dipole moment: 7 -> 14 1.907076e-03 1.090761e-03 1.098431e-05 2.197002e-03 4.847304e-03 2.772438e-03 2.791934e-05 5.584223e-03 > Transition dipole moment: 7 -> 15 -4.696498e-05 -7.305739e-05 -2.250793e-06 8.688014e-05 -1.193731e-04 -1.856934e-04 -5.720946e-06 2.208273e-04 > Transition dipole moment: 7 -> 16 -9.581160e-06 -4.872321e-06 -1.264263e-06 1.082296e-05 -2.435288e-05 -1.238421e-05 -3.213436e-06 2.750923e-05 > Transition dipole moment: 7 -> 17 -1.559220e-03 -3.420647e-03 -1.096873e-04 3.760854e-03 -3.963142e-03 -8.694419e-03 -2.787974e-04 9.559139e-03 > Transition dipole moment: 7 -> 18 -3.380382e-03 -3.712075e-03 -1.305962e-04 5.022304e-03 -8.592076e-03 -9.435156e-03 -3.319425e-04 1.276543e-02 > Transition dipole moment: 7 -> 19 -2.521785e-05 -2.386470e-06 -3.697165e-06 2.559891e-05 -6.409739e-05 -6.065802e-06 -9.397257e-06 6.506594e-05 > Transition dipole moment: 7 -> 20 5.999457e-06 3.657892e-06 -9.278834e-07 7.087639e-06 1.524910e-05 9.297436e-06 -2.358445e-06 1.801498e-05 > Transition dipole moment: 7 -> 21 -1.919511e-04 -2.019521e-05 -6.027437e-06 1.931046e-04 -4.878910e-04 -5.133111e-05 -1.532022e-05 4.908230e-04 > Transition dipole moment: 7 -> 22 3.164907e-03 -9.852534e-05 1.890748e-05 3.166497e-03 8.044393e-03 -2.504265e-04 4.805804e-05 8.048434e-03 > Transition dipole moment: 7 -> 23 8.301219e-05 1.319429e-05 6.388204e-07 8.405665e-05 2.109960e-04 3.353654e-05 1.623720e-06 2.136507e-04 > Transition dipole moment: 7 -> 24 9.900126e-04 -3.238104e-05 5.836653e-06 9.905592e-04 2.516361e-03 -8.230442e-05 1.483530e-05 2.517751e-03 > Transition dipole moment: 7 -> 25 3.790032e-05 -1.058862e-05 -8.810462e-08 3.935176e-05 9.633303e-05 -2.691360e-05 -2.239397e-07 1.000222e-04 > Transition dipole moment: 7 -> 26 -1.019969e-04 -1.361753e-04 -4.536768e-06 1.701989e-04 -2.592503e-04 -3.461231e-04 -1.153132e-05 4.326025e-04 > Transition dipole moment: 7 -> 27 -3.117650e-04 -2.386442e-04 -9.002103e-06 3.927206e-04 -7.924277e-04 -6.065732e-04 -2.288107e-05 9.981965e-04 > Transition dipole moment: 7 -> 28 9.448449e-05 7.369234e-05 2.855837e-06 1.198584e-04 2.401557e-04 1.873073e-04 7.258815e-06 3.046497e-04 > Transition dipole moment: 7 -> 29 -6.916655e-05 -1.618311e-04 -5.176692e-06 1.760685e-04 -1.758039e-04 -4.113336e-04 -1.315784e-05 4.475215e-04 > Transition dipole moment: 7 -> 30 -1.062594e-03 -2.128468e-03 -6.894361e-05 2.379965e-03 -2.700845e-03 -5.410026e-03 -1.752372e-04 6.049269e-03 > Transition dipole moment: 7 -> 31 -3.302255e-04 3.538130e-05 5.779220e-07 3.321160e-04 -8.393497e-04 8.993031e-05 1.468932e-06 8.441550e-04 > Transition dipole moment: 7 -> 32 1.668448e-05 2.520289e-04 8.028953e-06 2.527081e-04 4.240773e-05 6.405937e-04 2.040757e-05 6.423202e-04 > Transition dipole moment: 7 -> 33 -1.288380e-04 3.592964e-05 9.949113e-06 1.341236e-04 -3.274736e-04 9.132405e-05 2.528813e-05 3.409084e-04 > Transition dipole moment: 7 -> 34 4.684811e-06 2.225317e-04 9.570039e-06 2.227867e-04 1.190761e-05 5.656193e-04 2.432462e-05 5.662674e-04 > Transition dipole moment: 7 -> 35 -4.605659e-05 1.038630e-03 2.872090e-05 1.040047e-03 -1.170642e-04 2.639935e-03 7.300127e-05 2.643537e-03 > Transition dipole moment: 7 -> 36 4.656232e-05 1.433951e-04 4.258055e-06 1.508255e-04 1.183496e-04 3.644741e-04 1.082290e-05 3.833603e-04 > Transition dipole moment: 7 -> 37 -3.921601e-04 -1.659466e-04 -6.643309e-06 4.258778e-04 -9.967717e-04 -4.217942e-04 -1.688561e-05 1.082474e-03 > Transition dipole moment: 7 -> 38 3.221339e-04 1.924894e-04 9.361236e-06 3.753798e-04 8.187828e-04 4.892593e-04 2.379389e-05 9.541206e-04 > Transition dipole moment: 7 -> 39 -6.459746e-04 -9.394368e-04 -3.174419e-05 1.140540e-03 -1.641904e-03 -2.387811e-03 -8.068569e-05 2.898965e-03 > Transition dipole moment: 7 -> 40 2.092805e-04 1.442380e-04 6.379995e-06 2.542511e-04 5.319380e-04 3.666166e-04 1.621633e-05 6.462420e-04 > Transition dipole moment: 7 -> 41 -4.582120e-04 -6.247605e-04 -2.120385e-05 7.750700e-04 -1.164659e-03 -1.587983e-03 -5.389482e-05 1.970032e-03 > Transition dipole moment: 7 -> 42 -1.367228e-03 -1.835450e-03 -6.260050e-05 2.289565e-03 -3.475148e-03 -4.665251e-03 -1.591146e-04 5.819496e-03 > Transition dipole moment: 7 -> 43 4.710855e-05 9.656662e-05 3.130058e-06 1.074901e-04 1.197380e-04 2.454479e-04 7.955816e-06 2.732127e-04 > Transition dipole moment: 7 -> 44 2.156589e-05 -4.110154e-06 5.718187e-08 2.195414e-05 5.481503e-05 -1.044697e-05 1.453418e-07 5.580186e-05 > Transition dipole moment: 7 -> 45 -8.779034e-06 -1.323541e-05 -4.403391e-07 1.588840e-05 -2.231408e-05 -3.364105e-05 -1.119231e-06 4.038430e-05 > Transition dipole moment: 7 -> 46 -6.028545e-04 -8.579036e-04 -2.903580e-05 1.048940e-03 -1.532304e-03 -2.180574e-03 -7.380165e-05 2.666140e-03 > Transition dipole moment: 7 -> 47 2.399444e-04 2.990339e-04 1.029798e-05 3.835370e-04 6.098780e-04 7.600686e-04 2.617487e-05 9.748541e-04 > Transition dipole moment: 7 -> 48 1.819840e-05 -3.328241e-05 -5.193800e-07 3.793640e-05 4.625572e-05 -8.459547e-05 -1.320133e-06 9.642473e-05 > Transition dipole moment: 7 -> 49 -4.750940e-05 -5.987129e-05 -2.072885e-06 7.645922e-05 -1.207569e-04 -1.521777e-04 -5.268750e-06 1.943400e-04 > Transition dipole moment: 8 -> 9 -3.120958e-04 6.067060e-04 1.959130e-04 7.098435e-04 -7.932685e-04 1.542093e-03 4.979613e-04 1.804243e-03 > Transition dipole moment: 8 -> 10 -3.323177e-02 3.862117e-04 -4.031245e-05 3.323404e-02 -8.446676e-02 9.816524e-04 -1.024641e-04 8.447253e-02 > Transition dipole moment: 8 -> 11 -4.553908e-04 -9.880701e-07 -1.976833e-06 4.553962e-04 -1.157488e-03 -2.511424e-06 -5.024610e-06 1.157502e-03 > Transition dipole moment: 8 -> 12 9.399276e-04 3.336280e-04 4.359984e-05 9.983349e-04 2.389058e-03 8.479979e-04 1.108198e-04 2.537515e-03 > Transition dipole moment: 8 -> 13 3.089000e-03 -3.962097e-05 1.902270e-05 3.089312e-03 7.851456e-03 -1.007065e-04 4.835088e-05 7.852250e-03 > Transition dipole moment: 8 -> 14 -1.228194e-03 3.239137e-04 3.704064e-05 1.270729e-03 -3.121757e-03 8.233068e-04 9.414793e-05 3.229871e-03 > Transition dipole moment: 8 -> 15 4.209658e-04 -5.971140e-06 4.659886e-07 4.210084e-04 1.069989e-03 -1.517713e-05 1.184425e-06 1.070097e-03 > Transition dipole moment: 8 -> 16 1.506276e-04 -5.514871e-07 1.422717e-06 1.506353e-04 3.828571e-04 -1.401741e-06 3.616186e-06 3.828768e-04 > Transition dipole moment: 8 -> 17 -1.872035e-04 -4.744029e-05 2.206511e-06 1.931336e-04 -4.758239e-04 -1.205812e-04 5.608393e-06 4.908968e-04 > Transition dipole moment: 8 -> 18 -1.450077e-04 -5.191703e-05 2.256010e-06 1.540380e-04 -3.685729e-04 -1.319600e-04 5.734206e-06 3.915256e-04 > Transition dipole moment: 8 -> 19 1.306120e-03 -1.774235e-06 5.781500e-06 1.306134e-03 3.319828e-03 -4.509655e-06 1.469511e-05 3.319863e-03 > Transition dipole moment: 8 -> 20 -3.634502e-03 4.389565e-05 -4.265517e-06 3.634769e-03 -9.237983e-03 1.115716e-04 -1.084186e-05 9.238663e-03 > Transition dipole moment: 8 -> 21 2.467821e-04 -3.414456e-06 5.056605e-06 2.468575e-04 6.272576e-04 -8.678682e-06 1.285261e-05 6.274492e-04 > Transition dipole moment: 8 -> 22 8.352679e-05 -2.187535e-06 5.608070e-07 8.355731e-05 2.123040e-04 -5.560161e-06 1.425429e-06 2.123816e-04 > Transition dipole moment: 8 -> 23 -9.895769e-06 -7.670844e-09 2.356512e-08 9.895800e-06 -2.515254e-05 -1.949735e-08 5.989657e-08 2.515262e-05 > Transition dipole moment: 8 -> 24 1.643822e-05 -6.290647e-07 1.980017e-07 1.645145e-05 4.178180e-05 -1.598923e-06 5.032702e-07 4.181541e-05 > Transition dipole moment: 8 -> 25 -3.306025e-05 1.161930e-07 -8.844027e-08 3.306057e-05 -8.403079e-05 2.953333e-07 -2.247928e-07 8.403161e-05 > Transition dipole moment: 8 -> 26 -1.720613e-04 -1.225558e-08 -2.758427e-07 1.720615e-04 -4.373362e-04 -3.115059e-08 -7.011222e-07 4.373367e-04 > Transition dipole moment: 8 -> 27 5.160496e-05 -4.122735e-06 1.773953e-07 5.176968e-05 1.311667e-04 -1.047895e-05 4.508940e-07 1.315854e-04 > Transition dipole moment: 8 -> 28 -1.927551e-05 1.667764e-06 -1.865112e-07 1.934843e-05 -4.899347e-05 4.239034e-06 -4.740642e-07 4.917880e-05 > Transition dipole moment: 8 -> 29 1.804672e-05 -2.439750e-06 1.707421e-07 1.821169e-05 4.587020e-05 -6.201228e-06 4.339833e-07 4.628951e-05 > Transition dipole moment: 8 -> 30 2.107063e-04 -3.357748e-05 2.002821e-06 2.133743e-04 5.355620e-04 -8.534546e-05 5.090664e-06 5.423434e-04 > Transition dipole moment: 8 -> 31 1.738102e-04 -3.072191e-05 -8.700581e-08 1.765045e-04 4.417816e-04 -7.808732e-05 -2.211468e-07 4.486298e-04 > Transition dipole moment: 8 -> 32 1.166536e-03 -1.900476e-05 1.442165e-06 1.166691e-03 2.965038e-03 -4.830530e-05 3.665619e-06 2.965434e-03 > Transition dipole moment: 8 -> 33 -2.966423e-04 -2.823934e-05 -9.784771e-06 2.981441e-04 -7.539898e-04 -7.177726e-05 -2.487041e-05 7.578068e-04 > Transition dipole moment: 8 -> 34 1.050435e-03 -1.854735e-05 -1.534340e-06 1.050600e-03 2.669940e-03 -4.714267e-05 -3.899905e-06 2.670359e-03 > Transition dipole moment: 8 -> 35 -2.324190e-04 2.047466e-05 -2.022504e-07 2.333192e-04 -5.907503e-04 5.204141e-05 -5.140693e-07 5.930384e-04 > Transition dipole moment: 8 -> 36 -1.003742e-04 3.945052e-06 -2.706101e-09 1.004517e-04 -2.551259e-04 1.002732e-05 -6.878225e-09 2.553229e-04 > Transition dipole moment: 8 -> 37 1.567418e-04 -1.482179e-05 -8.062309e-07 1.574431e-04 3.983981e-04 -3.767325e-05 -2.049235e-06 4.001806e-04 > Transition dipole moment: 8 -> 38 -1.254673e-04 -1.195091e-05 -2.237357e-06 1.260550e-04 -3.189061e-04 -3.037619e-05 -5.686795e-06 3.204000e-04 > Transition dipole moment: 8 -> 39 3.991696e-05 -1.321411e-05 8.290564e-07 4.205548e-05 1.014588e-04 -3.358691e-05 2.107252e-06 1.068944e-04 > Transition dipole moment: 8 -> 40 -1.446645e-04 7.560855e-06 -1.430963e-06 1.448690e-04 -3.677005e-04 1.921778e-05 -3.637145e-06 3.682203e-04 > Transition dipole moment: 8 -> 41 5.506379e-05 -9.053605e-06 4.678971e-07 5.580509e-05 1.399582e-04 -2.301197e-05 1.189276e-06 1.418424e-04 > Transition dipole moment: 8 -> 42 7.050435e-05 -2.586726e-05 1.462551e-06 7.511403e-05 1.792042e-04 -6.574802e-05 3.717434e-06 1.909209e-04 > Transition dipole moment: 8 -> 43 4.106997e-05 8.662850e-07 -2.577313e-08 4.107912e-05 1.043895e-04 2.201877e-06 -6.550878e-08 1.044127e-04 > Transition dipole moment: 8 -> 44 -4.013377e-06 1.145472e-07 -4.000596e-08 4.015210e-06 -1.020099e-05 2.911501e-07 -1.016850e-07 1.020565e-05 > Transition dipole moment: 8 -> 45 -1.717388e-06 -1.494246e-07 2.602069e-10 1.723876e-06 -4.365166e-06 -3.797995e-07 6.613801e-10 4.381657e-06 > Transition dipole moment: 8 -> 46 4.488277e-05 -1.221080e-05 7.364325e-07 4.651998e-05 1.140806e-04 -3.103676e-05 1.871825e-06 1.182420e-04 > Transition dipole moment: 8 -> 47 -4.236866e-05 4.893139e-06 -2.821574e-07 4.265121e-05 -1.076904e-04 1.243712e-05 -7.171728e-07 1.084086e-04 > Transition dipole moment: 8 -> 48 -5.148970e-05 1.674391e-06 -5.118918e-07 5.151946e-05 -1.308738e-04 4.255878e-06 -1.301099e-06 1.309494e-04 > Transition dipole moment: 8 -> 49 -4.987002e-06 -6.706686e-07 5.113140e-08 5.032157e-06 -1.267570e-05 -1.704670e-06 1.299631e-07 1.279047e-05 > Transition dipole moment: 9 -> 10 1.588192e-02 -4.259804e-03 -1.548552e-03 1.651603e-02 4.036782e-02 -1.082734e-02 -3.936027e-03 4.197957e-02 > Transition dipole moment: 9 -> 11 8.455837e-05 8.169578e-04 -2.812792e-05 8.218037e-04 2.149260e-04 2.076500e-03 -7.149406e-05 2.088817e-03 > Transition dipole moment: 9 -> 12 -4.422017e-03 -8.928896e-03 -1.188007e-03 1.003448e-02 -1.123965e-02 -2.269499e-02 -3.019612e-03 2.550511e-02 > Transition dipole moment: 9 -> 13 3.546684e-03 7.347666e-03 -1.245417e-03 8.253376e-03 9.014772e-03 1.867591e-02 -3.165535e-03 2.097799e-02 > Transition dipole moment: 9 -> 14 4.992129e-03 -1.182115e-02 -1.649762e-03 1.293764e-02 1.268873e-02 -3.004636e-02 -4.193279e-03 3.288421e-02 > Transition dipole moment: 9 -> 15 -1.732633e-04 2.021879e-04 1.700257e-05 2.668131e-04 -4.403916e-04 5.139105e-04 4.321624e-05 6.781714e-04 > Transition dipole moment: 9 -> 16 1.760985e-03 -5.973163e-04 -1.742163e-04 1.867674e-03 4.475978e-03 -1.518227e-03 -4.428139e-04 4.747155e-03 > Transition dipole moment: 9 -> 17 3.710615e-03 4.671856e-03 -5.887322e-04 5.995123e-03 9.431444e-03 1.187467e-02 -1.496408e-03 1.523809e-02 > Transition dipole moment: 9 -> 18 3.964103e-03 5.153848e-03 -6.354386e-04 6.532996e-03 1.007575e-02 1.309978e-02 -1.615124e-03 1.660522e-02 > Transition dipole moment: 9 -> 19 3.367612e-03 -1.709585e-03 -5.144278e-04 3.811578e-03 8.559618e-03 -4.345332e-03 -1.307545e-03 9.688068e-03 > Transition dipole moment: 9 -> 20 9.414777e-04 -5.368161e-04 -1.593550e-04 1.095420e-03 2.392998e-03 -1.364451e-03 -4.050401e-04 2.784281e-03 > Transition dipole moment: 9 -> 21 8.256222e-03 -2.467155e-03 -7.062988e-04 8.645862e-03 2.098523e-02 -6.270884e-03 -1.795233e-03 2.197559e-02 > Transition dipole moment: 9 -> 22 4.129502e-05 2.244167e-05 -9.265046e-06 4.790353e-05 1.049615e-04 5.704104e-05 -2.354940e-05 1.217587e-04 > Transition dipole moment: 9 -> 23 1.764925e-04 -9.914556e-05 -2.347722e-05 2.037907e-04 4.485993e-04 -2.520029e-04 -5.967315e-05 5.179843e-04 > Transition dipole moment: 9 -> 24 9.411164e-05 -1.168104e-05 -9.141224e-06 9.527334e-05 2.392080e-04 -2.969025e-05 -2.323468e-05 2.421607e-04 > Transition dipole moment: 9 -> 25 -3.955333e-05 2.201855e-05 -4.285070e-07 4.527102e-05 -1.005345e-04 5.596558e-05 -1.089156e-06 1.150675e-04 > Transition dipole moment: 9 -> 26 -5.829579e-05 2.489220e-04 -6.080993e-06 2.557295e-04 -1.481731e-04 6.326968e-04 -1.545634e-05 6.499996e-04 > Transition dipole moment: 9 -> 27 2.250316e-04 3.550599e-04 -3.474862e-05 4.217988e-04 5.719733e-04 9.024725e-04 -8.832221e-05 1.072106e-03 > Transition dipole moment: 9 -> 28 -2.882321e-04 -4.800789e-05 2.770540e-05 2.935134e-04 -7.326132e-04 -1.220239e-04 7.042011e-05 7.460368e-04 > Transition dipole moment: 9 -> 29 2.136466e-04 2.085560e-04 -3.113393e-05 3.001829e-04 5.430357e-04 5.300965e-04 -7.913458e-05 7.629891e-04 > Transition dipole moment: 9 -> 30 2.599035e-03 2.845971e-03 -3.819063e-04 3.873033e-03 6.606091e-03 7.233737e-03 -9.707093e-04 9.844270e-03 > Transition dipole moment: 9 -> 31 4.093956e-04 4.033642e-04 1.582780e-04 5.961202e-04 1.040580e-03 1.025250e-03 4.023025e-04 1.515187e-03 > Transition dipole moment: 9 -> 32 -1.298495e-04 -1.852132e-04 9.654643e-05 2.459391e-04 -3.300446e-04 -4.707650e-04 2.453966e-04 6.251149e-04 > Transition dipole moment: 9 -> 33 -1.487813e-02 5.104369e-03 1.466261e-03 1.579757e-02 -3.781644e-02 1.297402e-02 3.726864e-03 4.015343e-02 > Transition dipole moment: 9 -> 34 -4.917943e-03 1.330306e-03 5.011184e-04 5.119277e-03 -1.250017e-02 3.381302e-03 1.273716e-03 1.301191e-02 > Transition dipole moment: 9 -> 35 3.462294e-04 -1.916805e-03 3.219662e-05 1.948089e-03 8.800275e-04 -4.872033e-03 8.183565e-05 4.951550e-03 > Transition dipole moment: 9 -> 36 7.877722e-05 -2.914926e-04 1.525554e-06 3.019538e-04 2.002318e-04 -7.409004e-04 3.877571e-06 7.674902e-04 > Transition dipole moment: 9 -> 37 6.760266e-04 3.856287e-04 -3.429652e-05 7.790364e-04 1.718289e-03 9.801705e-04 -8.717307e-05 1.980113e-03 > Transition dipole moment: 9 -> 38 -1.300686e-04 1.372052e-04 8.348163e-05 2.066695e-04 -3.306015e-04 3.487408e-04 2.121892e-04 5.253016e-04 > Transition dipole moment: 9 -> 39 1.210059e-03 1.225875e-03 -1.801919e-04 1.731901e-03 3.075663e-03 3.115863e-03 -4.580021e-04 4.402053e-03 > Transition dipole moment: 9 -> 40 -2.198844e-03 3.504048e-04 1.765682e-04 2.233579e-03 -5.588906e-03 8.906402e-04 4.487918e-04 5.677194e-03 > Transition dipole moment: 9 -> 41 6.016490e-04 8.785344e-04 -1.027234e-04 1.069746e-03 1.529239e-03 2.233012e-03 -2.610969e-04 2.719023e-03 > Transition dipole moment: 9 -> 42 2.102050e-03 2.480944e-03 -3.282487e-04 3.268248e-03 5.342881e-03 6.305931e-03 -8.343251e-04 8.307060e-03 > Transition dipole moment: 9 -> 43 -1.101936e-04 -1.259637e-04 1.840333e-05 1.683692e-04 -2.800844e-04 -3.201679e-04 4.677662e-05 4.279518e-04 > Transition dipole moment: 9 -> 44 -6.825984e-05 2.449499e-05 4.761265e-06 7.267792e-05 -1.734993e-04 6.226006e-05 1.210193e-05 1.847289e-04 > Transition dipole moment: 9 -> 45 3.202925e-06 2.110344e-05 -1.485054e-06 2.139671e-05 8.141025e-06 5.363961e-05 -3.774633e-06 5.438503e-05 > Transition dipole moment: 9 -> 46 1.040518e-03 1.141268e-03 -1.581912e-04 1.552480e-03 2.644734e-03 2.900815e-03 -4.020819e-04 3.946012e-03 > Transition dipole moment: 9 -> 47 -3.577659e-04 -4.074113e-04 5.257793e-05 5.447429e-04 -9.093505e-04 -1.035536e-03 1.336398e-04 1.384599e-03 > Transition dipole moment: 9 -> 48 -7.997672e-04 2.715725e-04 5.675101e-05 8.465223e-04 -2.032806e-03 6.902686e-04 1.442467e-04 2.151645e-03 > Transition dipole moment: 9 -> 49 7.166285e-05 7.753649e-05 -1.124111e-05 1.061783e-04 1.821488e-04 1.970781e-04 -2.857206e-05 2.698784e-04 > Transition dipole moment: 10 -> 11 5.589741e-04 -1.253893e-03 -3.160539e-05 1.373208e-03 1.420771e-03 -3.187080e-03 -8.033291e-05 3.490347e-03 > Transition dipole moment: 10 -> 12 4.594734e-04 3.059517e-03 2.538561e-04 3.104223e-03 1.167865e-03 7.776518e-03 6.452379e-04 7.890150e-03 > Transition dipole moment: 10 -> 13 1.001665e-02 -1.713656e-02 -4.112976e-04 1.985357e-02 2.545979e-02 -4.355680e-02 -1.045415e-03 5.046274e-02 > Transition dipole moment: 10 -> 14 9.834391e-05 5.302577e-03 2.452083e-04 5.309155e-03 2.499653e-04 1.347781e-02 6.232574e-04 1.349453e-02 > Transition dipole moment: 10 -> 15 -9.436989e-05 -1.943042e-04 -4.276523e-06 2.160512e-04 -2.398644e-04 -4.938722e-04 -1.086984e-05 5.491474e-04 > Transition dipole moment: 10 -> 16 4.089311e-05 -3.873949e-05 -9.049228e-06 5.705158e-05 1.039399e-04 -9.846597e-05 -2.300085e-05 1.450107e-04 > Transition dipole moment: 10 -> 17 6.090816e-03 -9.348285e-03 -2.528219e-04 1.116030e-02 1.548131e-02 -2.376098e-02 -6.426093e-04 2.836667e-02 > Transition dipole moment: 10 -> 18 6.537645e-03 -1.024388e-02 -2.764055e-04 1.215542e-02 1.661704e-02 -2.603735e-02 -7.025527e-04 3.089600e-02 > Transition dipole moment: 10 -> 19 -4.355553e-04 -5.851115e-05 -2.605336e-05 4.402394e-04 -1.107071e-03 -1.487205e-04 -6.622106e-05 1.118977e-03 > Transition dipole moment: 10 -> 20 1.757421e-03 -2.627475e-05 -4.906463e-06 1.757624e-03 4.466919e-03 -6.678376e-05 -1.247099e-05 4.467436e-03 > Transition dipole moment: 10 -> 21 4.169908e-04 -1.775186e-04 -3.666167e-05 4.546848e-04 1.059885e-03 -4.512075e-04 -9.318470e-05 1.155694e-03 > Transition dipole moment: 10 -> 22 1.926817e-05 -7.383403e-05 -2.349206e-06 7.634295e-05 4.897482e-05 -1.876674e-04 -5.971087e-06 1.940445e-04 > Transition dipole moment: 10 -> 23 -4.653693e-05 2.921430e-05 -6.355135e-07 5.495057e-05 -1.182851e-04 7.425536e-05 -1.615315e-06 1.396704e-04 > Transition dipole moment: 10 -> 24 5.753745e-05 -2.911078e-05 -1.157840e-06 6.449291e-05 1.462456e-04 -7.399224e-05 -2.942936e-06 1.639247e-04 > Transition dipole moment: 10 -> 25 1.567315e-04 -2.887853e-05 -9.754426e-07 1.593728e-04 3.983718e-04 -7.340192e-05 -2.479328e-06 4.050853e-04 > Transition dipole moment: 10 -> 26 2.915679e-04 -3.721433e-04 -9.089335e-06 4.728478e-04 7.410918e-04 -9.458941e-04 -2.310279e-05 1.201860e-03 > Transition dipole moment: 10 -> 27 3.829484e-04 -6.630243e-04 -1.762171e-05 7.658729e-04 9.733581e-04 -1.685240e-03 -4.478992e-05 1.946655e-03 > Transition dipole moment: 10 -> 28 -1.342104e-04 2.077973e-04 6.281773e-06 2.474502e-04 -3.411289e-04 5.281682e-04 1.596668e-05 6.289558e-04 > Transition dipole moment: 10 -> 29 2.690491e-04 -4.418329e-04 -1.208630e-05 5.174454e-04 6.838547e-04 -1.123027e-03 -3.072030e-05 1.315215e-03 > Transition dipole moment: 10 -> 30 3.578541e-03 -5.821158e-03 -1.580701e-04 6.834971e-03 9.095747e-03 -1.479591e-02 -4.017742e-04 1.737277e-02 > Transition dipole moment: 10 -> 31 1.603738e-04 5.403207e-05 8.876647e-06 1.694639e-04 4.076297e-04 1.373359e-04 2.256219e-05 4.307344e-04 > Transition dipole moment: 10 -> 32 -8.787929e-04 6.810784e-04 2.002141e-05 1.112001e-03 -2.233669e-03 1.731129e-03 5.088935e-05 2.826424e-03 > Transition dipole moment: 10 -> 33 -5.442064e-04 2.439731e-04 7.101797e-05 6.006055e-04 -1.383235e-03 6.201178e-04 1.805097e-04 1.526587e-03 > Transition dipole moment: 10 -> 34 -1.072151e-03 6.574177e-04 3.728840e-05 1.258211e-03 -2.725136e-03 1.670989e-03 9.477768e-05 3.198055e-03 > Transition dipole moment: 10 -> 35 -1.588431e-03 2.791059e-03 6.954487e-05 3.212159e-03 -4.037390e-03 7.094167e-03 1.767655e-04 8.164494e-03 > Transition dipole moment: 10 -> 36 -1.732421e-04 3.949629e-04 1.036500e-05 4.314115e-04 -4.403376e-04 1.003896e-03 2.634522e-05 1.096539e-03 > Transition dipole moment: 10 -> 37 1.857451e-04 -5.762208e-04 -2.363826e-05 6.058799e-04 4.721170e-04 -1.464608e-03 -6.008248e-05 1.539993e-03 > Transition dipole moment: 10 -> 38 -3.233245e-04 3.995549e-04 2.202624e-06 5.139919e-04 -8.218089e-04 1.015568e-03 5.598512e-06 1.306437e-03 > Transition dipole moment: 10 -> 39 1.592692e-03 -2.580458e-03 -7.052579e-05 3.033217e-03 4.048220e-03 -6.558870e-03 -1.792587e-04 7.709669e-03 > Transition dipole moment: 10 -> 40 -3.391783e-04 4.319718e-04 1.850214e-05 5.495306e-04 -8.621055e-04 1.097963e-03 4.702777e-05 1.396768e-03 > Transition dipole moment: 10 -> 41 1.028136e-03 -1.715297e-03 -4.616385e-05 2.000360e-03 2.613262e-03 -4.359852e-03 -1.173368e-04 5.084409e-03 > Transition dipole moment: 10 -> 42 3.094711e-03 -5.043098e-03 -1.366010e-04 5.918507e-03 7.865972e-03 -1.281828e-02 -3.472053e-04 1.504335e-02 > Transition dipole moment: 10 -> 43 -1.845666e-04 2.642068e-04 7.175106e-06 3.223686e-04 -4.691216e-04 6.715468e-04 1.823730e-05 8.193795e-04 > Transition dipole moment: 10 -> 44 3.169168e-06 -8.770092e-06 5.655420e-09 9.325136e-06 8.055223e-06 -2.229135e-05 1.437465e-08 2.370214e-05 > Transition dipole moment: 10 -> 45 2.413841e-05 -3.619320e-05 -9.429940e-07 4.351436e-05 6.135374e-05 -9.199395e-05 -2.396852e-06 1.106025e-04 > Transition dipole moment: 10 -> 46 1.437448e-03 -2.355754e-03 -6.404736e-05 2.760423e-03 3.653630e-03 -5.987731e-03 -1.627922e-04 7.016297e-03 > Transition dipole moment: 10 -> 47 -4.903400e-04 8.230901e-04 2.228543e-05 9.583357e-04 -1.246320e-03 2.092087e-03 5.664392e-05 2.435847e-03 > Transition dipole moment: 10 -> 48 1.468737e-05 -7.678672e-05 7.395032e-07 7.818226e-05 3.733158e-05 -1.951724e-04 1.879630e-06 1.987195e-04 > Transition dipole moment: 10 -> 49 1.049692e-04 -1.638285e-04 -4.381192e-06 1.946214e-04 2.668051e-04 -4.164105e-04 -1.113588e-05 4.946784e-04 > Transition dipole moment: 11 -> 12 -1.069328e-03 -1.807698e-04 -1.081147e-04 1.089876e-03 -2.717962e-03 -4.594710e-04 -2.748001e-04 2.770189e-03 > Transition dipole moment: 11 -> 13 8.641704e-03 -1.302406e-02 -3.271193e-04 1.563369e-02 2.196503e-02 -3.310387e-02 -8.314545e-04 3.973688e-02 > Transition dipole moment: 11 -> 14 -3.023300e-03 1.993113e-03 -3.901254e-05 3.621376e-03 -7.684464e-03 5.065990e-03 -9.916000e-05 9.204623e-03 > Transition dipole moment: 11 -> 15 1.083141e-04 -1.454674e-04 -3.347570e-06 1.813943e-04 2.753070e-04 -3.697413e-04 -8.508675e-06 4.610585e-04 > Transition dipole moment: 11 -> 16 8.230400e-06 -4.415108e-06 -2.332621e-07 9.342755e-06 2.091959e-05 -1.122209e-05 -5.928933e-07 2.374692e-05 > Transition dipole moment: 11 -> 17 4.399254e-03 -6.734710e-03 -1.555767e-04 8.045741e-03 1.118179e-02 -1.711793e-02 -3.954366e-04 2.045024e-02 > Transition dipole moment: 11 -> 18 5.092995e-03 -7.385697e-03 -1.700625e-04 8.973073e-03 1.294511e-02 -1.877257e-02 -4.322559e-04 2.280728e-02 > Transition dipole moment: 11 -> 19 -2.046966e-06 1.969392e-05 6.815282e-08 1.980013e-05 -5.202870e-06 5.005697e-05 1.732272e-07 5.032693e-05 > Transition dipole moment: 11 -> 20 2.303752e-06 1.520858e-05 2.227523e-07 1.538369e-05 5.855556e-06 3.865636e-05 5.661801e-07 3.910144e-05 > Transition dipole moment: 11 -> 21 4.189605e-05 -3.173328e-05 -1.272674e-06 5.257280e-05 1.064891e-04 -8.065797e-05 -3.234814e-06 1.336268e-04 > Transition dipole moment: 11 -> 22 -1.870828e-04 -4.775551e-05 -2.609171e-06 1.930994e-04 -4.755172e-04 -1.213824e-04 -6.631852e-06 4.908098e-04 > Transition dipole moment: 11 -> 23 5.849561e-05 2.872537e-05 7.213152e-07 6.517211e-05 1.486810e-04 7.301261e-05 1.833401e-06 1.656510e-04 > Transition dipole moment: 11 -> 24 -6.786148e-05 -1.768753e-05 -8.752153e-07 7.013413e-05 -1.724867e-04 -4.495722e-05 -2.224576e-06 1.782632e-04 > Transition dipole moment: 11 -> 25 -2.001921e-04 -1.895253e-05 -8.754989e-08 2.010872e-04 -5.088376e-04 -4.817254e-05 -2.225297e-07 5.111129e-04 > Transition dipole moment: 11 -> 26 2.048970e-04 -2.703306e-04 -6.200192e-06 3.392637e-04 5.207962e-04 -6.871121e-04 -1.575932e-05 8.623225e-04 > Transition dipole moment: 11 -> 27 3.521658e-04 -4.794389e-04 -1.101984e-05 5.949822e-04 8.951163e-04 -1.218612e-03 -2.800965e-05 1.512294e-03 > Transition dipole moment: 11 -> 28 -1.061852e-04 1.478813e-04 3.414952e-06 1.820874e-04 -2.698959e-04 3.758768e-04 8.679945e-06 4.628202e-04 > Transition dipole moment: 11 -> 29 2.203365e-04 -3.182847e-04 -7.385577e-06 3.871794e-04 5.600396e-04 -8.089993e-04 -1.877227e-05 9.841121e-04 > Transition dipole moment: 11 -> 30 2.880313e-03 -4.195376e-03 -9.716915e-05 5.089875e-03 7.321026e-03 -1.066358e-02 -2.469794e-04 1.293717e-02 > Transition dipole moment: 11 -> 31 -1.410391e-05 2.378937e-05 6.592915e-07 2.766386e-05 -3.584857e-05 6.046656e-05 1.675752e-06 7.031453e-05 > Transition dipole moment: 11 -> 32 -3.445890e-04 4.817524e-04 1.133260e-05 5.924149e-04 -8.758581e-04 1.224493e-03 2.880460e-05 1.505769e-03 > Transition dipole moment: 11 -> 33 -2.461442e-05 7.483066e-06 2.444579e-06 2.584264e-05 -6.256363e-05 1.902006e-05 6.213501e-06 6.568545e-05 > Transition dipole moment: 11 -> 34 -2.873689e-04 4.155750e-04 1.034279e-05 5.053616e-04 -7.304189e-04 1.056286e-03 2.628876e-05 1.284501e-03 > Transition dipole moment: 11 -> 35 -1.347360e-03 2.025872e-03 4.683366e-05 2.433460e-03 -3.424647e-03 5.149253e-03 1.190393e-04 6.185239e-03 > Transition dipole moment: 11 -> 36 -2.094279e-04 2.808447e-04 6.216543e-06 3.503889e-04 -5.323127e-04 7.138361e-04 1.580088e-05 8.906000e-04 > Transition dipole moment: 11 -> 37 3.231888e-04 -3.287098e-04 -3.992240e-06 4.609957e-04 8.214641e-04 -8.354971e-04 -1.014726e-05 1.171734e-03 > Transition dipole moment: 11 -> 38 -2.385174e-04 4.051334e-04 1.428496e-05 4.703485e-04 -6.062509e-04 1.029747e-03 3.630875e-05 1.195507e-03 > Transition dipole moment: 11 -> 39 1.308218e-03 -1.858604e-03 -4.300156e-05 2.273256e-03 3.325160e-03 -4.724102e-03 -1.092991e-04 5.778043e-03 > Transition dipole moment: 11 -> 40 -2.124831e-04 2.904487e-04 6.829235e-06 3.599391e-04 -5.400782e-04 7.382472e-04 1.735819e-05 9.148741e-04 > Transition dipole moment: 11 -> 41 8.801723e-04 -1.237586e-03 -2.856747e-05 1.518927e-03 2.237175e-03 -3.145630e-03 -7.261127e-05 3.860727e-03 > Transition dipole moment: 11 -> 42 2.584723e-03 -3.637066e-03 -8.416200e-05 4.462748e-03 6.569712e-03 -9.244501e-03 -2.139185e-04 1.134318e-02 > Transition dipole moment: 11 -> 43 -1.323113e-04 1.901762e-04 4.411202e-06 2.317169e-04 -3.363020e-04 4.833797e-04 1.121216e-05 5.889658e-04 > Transition dipole moment: 11 -> 44 3.134627e-06 -7.036352e-06 -1.684540e-07 7.704837e-06 7.967430e-06 -1.788463e-05 -4.281676e-07 1.958375e-05 > Transition dipole moment: 11 -> 45 1.589399e-05 -2.619089e-05 -6.017191e-07 3.064219e-05 4.039850e-05 -6.657062e-05 -1.529418e-06 7.788469e-05 > Transition dipole moment: 11 -> 46 1.213110e-03 -1.698168e-03 -3.932210e-05 2.087333e-03 3.083419e-03 -4.316314e-03 -9.994683e-05 5.305471e-03 > Transition dipole moment: 11 -> 47 -4.282531e-04 5.936026e-04 1.372435e-05 7.320882e-04 -1.088511e-03 1.508788e-03 3.488381e-05 1.860783e-03 > Transition dipole moment: 11 -> 48 4.346450e-05 -6.406313e-05 -1.434612e-06 7.742935e-05 1.104758e-04 -1.628323e-04 -3.646421e-06 1.968058e-04 > Transition dipole moment: 11 -> 49 8.505338e-05 -1.188847e-04 -2.795825e-06 1.462035e-04 2.161842e-04 -3.021747e-04 -7.106279e-06 3.716122e-04 > Transition dipole moment: 12 -> 13 3.388176e-02 6.479809e-02 6.806086e-03 7.343765e-02 8.611887e-02 1.647003e-01 1.729935e-02 1.866599e-01 > Transition dipole moment: 12 -> 14 1.317220e-01 1.675993e-01 2.097338e-02 2.141963e-01 3.348039e-01 4.259949e-01 5.330903e-02 5.444329e-01 > Transition dipole moment: 12 -> 15 -7.187873e-05 1.384153e-04 2.930733e-06 1.559934e-04 -1.826975e-04 3.518167e-04 7.449182e-06 3.964958e-04 > Transition dipole moment: 12 -> 16 -1.949666e-04 -3.146241e-04 -4.018254e-05 3.723103e-04 -4.955558e-04 -7.996948e-04 -1.021339e-04 9.463185e-04 > Transition dipole moment: 12 -> 17 -5.159966e-03 4.881986e-03 -6.558875e-06 7.103456e-03 -1.311533e-02 1.240877e-02 -1.667100e-05 1.805519e-02 > Transition dipole moment: 12 -> 18 -5.499785e-03 5.459794e-03 5.195938e-06 7.749647e-03 -1.397906e-02 1.387742e-02 1.320676e-05 1.969764e-02 > Transition dipole moment: 12 -> 19 -2.986274e-04 -8.448182e-04 -1.049743e-04 9.021728e-04 -7.590354e-04 -2.147314e-03 -2.668182e-04 2.293095e-03 > Transition dipole moment: 12 -> 20 -2.072339e-04 -2.432415e-04 -2.295838e-05 3.203739e-04 -5.267361e-04 -6.182585e-04 -5.835440e-05 8.143093e-04 > Transition dipole moment: 12 -> 21 -8.789532e-04 -1.098241e-03 -1.421675e-04 1.413826e-03 -2.234077e-03 -2.791452e-03 -3.613538e-04 3.593588e-03 > Transition dipole moment: 12 -> 22 -1.080796e-04 1.323390e-05 -3.217718e-06 1.089343e-04 -2.747110e-04 3.363723e-05 -8.178624e-06 2.768835e-04 > Transition dipole moment: 12 -> 23 -1.257024e-04 -4.208304e-04 -4.897389e-05 4.419250e-04 -3.195038e-04 -1.069644e-03 -1.244792e-04 1.123262e-03 > Transition dipole moment: 12 -> 24 1.839132e-04 -2.931535e-05 -4.783984e-06 1.862964e-04 4.674608e-04 -7.451220e-05 -1.215968e-05 4.735182e-04 > Transition dipole moment: 12 -> 25 -1.913090e-04 -9.730240e-05 -1.269167e-05 2.150069e-04 -4.862591e-04 -2.473181e-04 -3.225902e-05 5.464932e-04 > Transition dipole moment: 12 -> 26 -2.529206e-04 2.796412e-04 1.824078e-05 3.774927e-04 -6.428601e-04 7.107771e-04 4.636344e-05 9.594909e-04 > Transition dipole moment: 12 -> 27 -3.362468e-04 3.781005e-04 3.238421e-06 5.059964e-04 -8.546543e-04 9.610357e-04 8.231247e-06 1.286115e-03 > Transition dipole moment: 12 -> 28 1.286971e-04 -9.418261e-05 1.759369e-06 1.594879e-04 3.271154e-04 -2.393884e-04 4.471870e-06 4.053780e-04 > Transition dipole moment: 12 -> 29 -2.265892e-04 2.520530e-04 2.598022e-06 3.389398e-04 -5.759325e-04 6.406551e-04 6.603515e-06 8.614992e-04 > Transition dipole moment: 12 -> 30 -3.048172e-03 3.215375e-03 1.820736e-05 4.430611e-03 -7.747681e-03 8.172669e-03 4.627849e-05 1.126149e-02 > Transition dipole moment: 12 -> 31 -5.538169e-05 1.735536e-04 2.336943e-05 1.836684e-04 -1.407662e-04 4.411292e-04 5.939917e-05 4.668387e-04 > Transition dipole moment: 12 -> 32 3.747820e-04 -3.216081e-04 1.238353e-06 4.938571e-04 9.526011e-04 -8.174465e-04 3.147580e-06 1.255260e-03 > Transition dipole moment: 12 -> 33 -2.213465e-04 1.388413e-04 2.932565e-05 2.629281e-04 -5.626068e-04 3.528994e-04 7.453838e-05 6.682966e-04 > Transition dipole moment: 12 -> 34 5.100459e-04 -2.852051e-04 -1.207271e-05 5.844950e-04 1.296408e-03 -7.249191e-04 -3.068578e-05 1.485639e-03 > Transition dipole moment: 12 -> 35 1.629254e-03 -1.291772e-03 2.795638e-05 2.079405e-03 4.141153e-03 -3.283358e-03 7.105805e-05 5.285322e-03 > Transition dipole moment: 12 -> 36 6.147750e-04 3.650897e-04 7.096696e-05 7.185229e-04 1.562603e-03 9.279656e-04 1.803801e-04 1.826303e-03 > Transition dipole moment: 12 -> 37 -5.815214e-03 -6.962572e-03 -8.923407e-04 9.115394e-03 -1.478080e-02 -1.769710e-02 -2.268104e-03 2.316902e-02 > Transition dipole moment: 12 -> 38 -7.517178e-03 -1.038785e-02 -1.250927e-03 1.288333e-02 -1.910676e-02 -2.640330e-02 -3.179540e-03 3.274618e-02 > Transition dipole moment: 12 -> 39 -1.347466e-03 1.405848e-03 5.574430e-06 1.947333e-03 -3.424918e-03 3.573309e-03 1.416879e-05 4.949627e-03 > Transition dipole moment: 12 -> 40 4.096699e-04 1.120017e-05 2.855063e-05 4.108162e-04 1.041277e-03 2.846799e-05 7.256848e-05 1.044191e-03 > Transition dipole moment: 12 -> 41 -9.189026e-04 9.334957e-04 5.165762e-06 1.309894e-03 -2.335618e-03 2.372710e-03 1.313006e-05 3.329420e-03 > Transition dipole moment: 12 -> 42 -2.524926e-03 2.892165e-03 2.845313e-05 3.839360e-03 -6.417724e-03 7.351152e-03 7.232065e-05 9.758681e-03 > Transition dipole moment: 12 -> 43 1.339009e-04 -1.491383e-04 -1.277893e-06 2.004328e-04 3.403423e-04 -3.790718e-04 -3.248080e-06 5.094496e-04 > Transition dipole moment: 12 -> 44 5.027233e-06 1.364430e-05 1.086320e-06 1.458149e-05 1.277795e-05 3.468035e-05 2.761150e-06 3.706247e-05 > Transition dipole moment: 12 -> 45 -1.863623e-05 2.019558e-05 7.759150e-08 2.748047e-05 -4.736857e-05 5.133205e-05 1.972180e-07 6.984840e-05 > Transition dipole moment: 12 -> 46 -1.191430e-03 1.332994e-03 1.124101e-05 1.787878e-03 -3.028314e-03 3.388134e-03 2.857181e-05 4.544333e-03 > Transition dipole moment: 12 -> 47 4.246573e-04 -4.551559e-04 -2.524774e-06 6.225007e-04 1.079371e-03 -1.156891e-03 -6.417336e-06 1.582239e-03 > Transition dipole moment: 12 -> 48 3.625112e-05 1.450978e-04 1.255599e-05 1.500839e-04 9.214118e-05 3.688020e-04 3.191415e-05 3.814753e-04 > Transition dipole moment: 12 -> 49 -2.383388e-05 1.592708e-04 8.302946e-06 1.612581e-04 -6.057970e-05 4.048261e-04 2.110399e-05 4.098774e-04 > Transition dipole moment: 13 -> 14 2.798353e-02 5.174579e-02 4.813218e-03 5.902433e-02 7.112704e-02 1.315247e-01 1.223398e-02 1.500249e-01 > Transition dipole moment: 13 -> 15 1.291481e-03 -2.062663e-03 -4.764746e-05 2.434086e-03 3.282617e-03 -5.242768e-03 -1.211078e-04 6.186830e-03 > Transition dipole moment: 13 -> 16 8.007916e-05 -2.016301e-04 -1.980122e-05 2.178520e-04 2.035410e-04 -5.124928e-04 -5.032969e-05 5.537246e-04 > Transition dipole moment: 13 -> 17 5.850775e-02 -9.548913e-02 -2.285029e-03 1.120114e-01 1.487119e-01 -2.427092e-01 -5.807966e-03 2.847046e-01 > Transition dipole moment: 13 -> 18 6.435364e-02 -1.046533e-01 -2.500967e-03 1.228819e-01 1.635707e-01 -2.660023e-01 -6.356826e-03 3.123347e-01 > Transition dipole moment: 13 -> 19 4.910297e-05 -2.896461e-05 -4.009066e-05 6.969441e-05 1.248073e-04 -7.362072e-05 -1.019003e-04 1.771456e-04 > Transition dipole moment: 13 -> 20 -3.115677e-04 1.756837e-04 -6.227833e-06 3.577401e-04 -7.919263e-04 4.465434e-04 -1.582958e-05 9.092848e-04 > Transition dipole moment: 13 -> 21 4.454470e-04 -9.739544e-04 -8.064156e-05 1.074017e-03 1.132214e-03 -2.475546e-03 -2.049704e-04 2.729880e-03 > Transition dipole moment: 13 -> 22 2.313770e-04 -7.146398e-04 -1.859936e-05 7.513929e-04 5.881017e-04 -1.816434e-03 -4.727486e-05 1.909851e-03 > Transition dipole moment: 13 -> 23 -8.937116e-05 2.591417e-04 -4.533915e-06 2.741573e-04 -2.271589e-04 6.586727e-04 -1.152406e-05 6.968384e-04 > Transition dipole moment: 13 -> 24 1.115630e-04 -3.936719e-04 -1.352490e-05 4.093981e-04 2.835650e-04 -1.000614e-03 -3.437688e-05 1.040586e-03 > Transition dipole moment: 13 -> 25 5.172554e-05 -2.434860e-04 -6.875197e-06 2.490145e-04 1.314732e-04 -6.188798e-04 -1.747501e-05 6.329319e-04 > Transition dipole moment: 13 -> 26 2.358360e-03 -3.746347e-03 -8.679811e-05 4.427698e-03 5.994355e-03 -9.522267e-03 -2.206188e-04 1.125409e-02 > Transition dipole moment: 13 -> 27 4.191688e-03 -6.784676e-03 -1.613042e-04 7.976722e-03 1.065421e-02 -1.724493e-02 -4.099944e-04 2.027481e-02 > Transition dipole moment: 13 -> 28 -1.292023e-03 2.097877e-03 5.104755e-05 2.464350e-03 -3.283995e-03 5.332274e-03 1.297500e-04 6.263753e-03 > Transition dipole moment: 13 -> 29 2.776393e-03 -4.508321e-03 -1.076164e-04 5.295744e-03 7.056889e-03 -1.145901e-02 -2.735336e-04 1.346044e-02 > Transition dipole moment: 13 -> 30 3.655246e-02 -5.943334e-02 -1.419040e-03 6.978838e-02 9.290711e-02 -1.510645e-01 -3.606842e-03 1.773844e-01 > Transition dipole moment: 13 -> 31 -3.310833e-04 4.136052e-04 2.078019e-05 5.302049e-04 -8.415299e-04 1.051280e-03 5.281798e-05 1.347647e-03 > Transition dipole moment: 13 -> 32 -4.070924e-03 6.833191e-03 1.635861e-04 7.955607e-03 -1.034726e-02 1.736824e-02 4.157945e-04 2.022114e-02 > Transition dipole moment: 13 -> 33 -6.581892e-04 2.134192e-04 6.219354e-05 6.947150e-04 -1.672951e-03 5.424576e-04 1.580802e-04 1.765790e-03 > Transition dipole moment: 13 -> 34 -3.700909e-03 5.912028e-03 1.584794e-04 6.976670e-03 -9.406774e-03 1.502688e-02 4.028144e-04 1.773293e-02 > Transition dipole moment: 13 -> 35 -1.737574e-02 2.856036e-02 6.783472e-04 3.343757e-02 -4.416474e-02 7.259322e-02 1.724187e-03 8.498984e-02 > Transition dipole moment: 13 -> 36 -3.487916e-03 6.021486e-03 1.972516e-04 6.961520e-03 -8.865401e-03 1.530509e-02 5.013637e-04 1.769442e-02 > Transition dipole moment: 13 -> 37 1.727506e-03 -6.836295e-03 -3.436793e-04 7.059555e-03 4.390883e-03 -1.737613e-02 -8.735458e-04 1.794360e-02 > Transition dipole moment: 13 -> 38 -5.047836e-03 2.402017e-03 -1.992367e-04 5.593749e-03 -1.283032e-02 6.105320e-03 -5.064093e-04 1.421790e-02 > Transition dipole moment: 13 -> 39 1.620984e-02 -2.633668e-02 -6.295369e-04 3.093179e-02 4.120132e-02 -6.694117e-02 -1.600124e-03 7.862079e-02 > Transition dipole moment: 13 -> 40 -2.561533e-03 4.213603e-03 1.125644e-04 4.932400e-03 -6.510768e-03 1.070991e-02 2.861103e-04 1.253691e-02 > Transition dipole moment: 13 -> 41 1.080732e-02 -1.752320e-02 -4.185913e-04 2.059213e-02 2.746947e-02 -4.453955e-02 -1.063953e-03 5.234000e-02 > Transition dipole moment: 13 -> 42 3.174219e-02 -5.149328e-02 -1.226372e-03 6.050313e-02 8.068062e-02 -1.308829e-01 -3.117127e-03 1.537836e-01 > Transition dipole moment: 13 -> 43 -1.655967e-03 2.693491e-03 6.425544e-05 3.162475e-03 -4.209049e-03 6.846173e-03 1.633211e-04 8.038212e-03 > Transition dipole moment: 13 -> 44 5.935969e-05 -9.792871e-05 -1.948037e-06 1.145312e-04 1.508773e-04 -2.489100e-04 -4.951418e-06 2.911094e-04 > Transition dipole moment: 13 -> 45 2.270531e-04 -3.709639e-04 -8.790690e-06 4.350226e-04 5.771116e-04 -9.428965e-04 -2.234371e-05 1.105717e-03 > Transition dipole moment: 13 -> 46 1.482115e-02 -2.404774e-02 -5.734153e-04 2.825401e-02 3.767160e-02 -6.112327e-02 -1.457477e-03 7.181454e-02 > Transition dipole moment: 13 -> 47 -5.182612e-03 8.407026e-03 2.006565e-04 9.878148e-03 -1.317289e-02 2.136853e-02 5.100181e-04 2.510775e-02 > Transition dipole moment: 13 -> 48 5.653058e-04 -8.955827e-04 -1.705911e-05 1.059212e-03 1.436864e-03 -2.276345e-03 -4.335995e-05 2.692249e-03 > Transition dipole moment: 13 -> 49 1.041897e-03 -1.667284e-03 -3.796321e-05 1.966425e-03 2.648238e-03 -4.237815e-03 -9.649289e-05 4.998154e-03 > Transition dipole moment: 14 -> 15 1.521073e-04 9.807165e-04 6.899043e-05 9.948373e-04 3.866184e-04 2.492733e-03 1.753562e-04 2.528625e-03 > Transition dipole moment: 14 -> 16 -3.228139e-05 -3.715298e-04 -3.747034e-05 3.748073e-04 -8.205114e-05 -9.443348e-04 -9.524011e-05 9.526654e-04 > Transition dipole moment: 14 -> 17 3.945677e-03 4.401990e-02 2.661415e-03 4.427644e-02 1.002891e-02 1.118874e-01 6.764642e-03 1.125395e-01 > Transition dipole moment: 14 -> 18 3.778996e-03 4.765941e-02 2.864895e-03 4.789476e-02 9.605251e-03 1.211382e-01 7.281838e-03 1.217363e-01 > Transition dipole moment: 14 -> 19 -1.825830e-04 -7.805427e-04 -8.584317e-05 8.061963e-04 -4.640797e-04 -1.983942e-03 -2.181916e-04 2.049147e-03 > Transition dipole moment: 14 -> 20 -1.033591e-04 -2.303666e-04 -5.613069e-05 2.586553e-04 -2.627127e-04 -5.855337e-04 -1.426700e-04 6.574362e-04 > Transition dipole moment: 14 -> 21 4.718906e-05 -1.461613e-03 -1.458888e-04 1.469634e-03 1.199426e-04 -3.715051e-03 -3.708123e-04 3.735437e-03 > Transition dipole moment: 14 -> 22 -9.722700e-05 3.958925e-04 1.379585e-05 4.078901e-04 -2.471264e-04 1.006259e-03 3.506556e-05 1.036753e-03 > Transition dipole moment: 14 -> 23 -7.889675e-05 -4.909708e-04 -4.372398e-05 4.991881e-04 -2.005356e-04 -1.247923e-03 -1.111353e-04 1.268810e-03 > Transition dipole moment: 14 -> 24 1.483055e-04 -6.288021e-04 -3.302065e-05 6.468980e-04 3.769552e-04 -1.598256e-03 -8.393014e-05 1.644251e-03 > Transition dipole moment: 14 -> 25 -1.429125e-04 3.801069e-04 5.821412e-06 4.061270e-04 -3.632474e-04 9.661357e-04 1.479656e-05 1.032272e-03 > Transition dipole moment: 14 -> 26 6.028969e-05 2.022912e-03 9.089254e-05 2.025850e-03 1.532411e-04 5.141730e-03 2.310258e-04 5.149199e-03 > Transition dipole moment: 14 -> 27 1.815964e-04 3.015659e-03 1.792864e-04 3.026437e-03 4.615721e-04 7.665043e-03 4.557006e-04 7.692438e-03 > Transition dipole moment: 14 -> 28 -3.946066e-05 -9.271142e-04 -5.279288e-05 9.294542e-04 -1.002990e-04 -2.356490e-03 -1.341861e-04 2.362437e-03 > Transition dipole moment: 14 -> 29 1.287231e-04 1.978058e-03 1.158095e-04 1.985622e-03 3.271815e-04 5.027722e-03 2.943584e-04 5.046948e-03 > Transition dipole moment: 14 -> 30 1.548728e-03 2.618412e-02 1.537157e-03 2.627489e-02 3.936476e-03 6.655342e-02 3.907063e-03 6.678412e-02 > Transition dipole moment: 14 -> 31 -3.090262e-05 2.397376e-05 9.775358e-06 4.031465e-05 -7.854664e-05 6.093524e-05 2.484649e-05 1.024696e-04 > Transition dipole moment: 14 -> 32 -2.274871e-04 -2.966502e-03 -1.630265e-04 2.979675e-03 -5.782147e-04 -7.540098e-03 -4.143721e-04 7.573580e-03 > Transition dipole moment: 14 -> 33 -2.165989e-04 9.182195e-05 2.166948e-05 2.362539e-04 -5.505396e-04 2.333882e-04 5.507834e-05 6.004978e-04 > Transition dipole moment: 14 -> 34 -5.439905e-04 -2.346352e-03 -6.997400e-05 2.409604e-03 -1.382686e-03 -5.963834e-03 -1.778562e-04 6.124604e-03 > Transition dipole moment: 14 -> 35 1.479685e-03 -1.242264e-02 -6.540767e-04 1.252754e-02 3.760985e-03 -3.157521e-02 -1.662498e-03 3.184184e-02 > Transition dipole moment: 14 -> 36 -6.796394e-03 9.979057e-03 4.531964e-04 1.208213e-02 -1.727471e-02 2.536424e-02 1.151911e-03 3.070972e-02 > Transition dipole moment: 14 -> 37 -3.009627e-03 2.566264e-05 -2.825426e-04 3.022969e-03 -7.649710e-03 6.522794e-05 -7.181518e-04 7.683623e-03 > Transition dipole moment: 14 -> 38 -7.487454e-03 -1.268433e-02 -1.346742e-03 1.479080e-02 -1.903121e-02 -3.224035e-02 -3.423078e-03 3.759448e-02 > Transition dipole moment: 14 -> 39 4.767714e-04 1.127476e-02 6.502781e-04 1.130355e-02 1.211832e-03 2.865758e-02 1.652842e-03 2.873077e-02 > Transition dipole moment: 14 -> 40 -5.980227e-05 -1.514439e-03 -7.489927e-05 1.517469e-03 -1.520023e-04 -3.849321e-03 -1.903750e-04 3.857023e-03 > Transition dipole moment: 14 -> 41 3.443002e-04 7.653758e-03 4.382782e-04 7.674024e-03 8.751241e-04 1.945392e-02 1.113992e-03 1.950543e-02 > Transition dipole moment: 14 -> 42 1.249517e-03 2.247074e-02 1.318443e-03 2.254404e-02 3.175955e-03 5.711492e-02 3.351147e-03 5.730123e-02 > Transition dipole moment: 14 -> 43 -6.808852e-05 -1.175534e-03 -6.871508e-05 1.179507e-03 -1.730638e-04 -2.987909e-03 -1.746564e-04 2.998009e-03 > Transition dipole moment: 14 -> 44 5.969683e-06 4.528659e-05 3.230107e-06 4.579242e-05 1.517342e-05 1.151070e-04 8.210114e-06 1.163927e-04 > Transition dipole moment: 14 -> 45 1.066767e-05 1.634876e-04 9.819989e-06 1.641293e-04 2.711451e-05 4.155440e-04 2.495993e-05 4.171751e-04 > Transition dipole moment: 14 -> 46 5.613013e-04 1.047996e-02 6.130815e-04 1.051287e-02 1.426686e-03 2.663741e-02 1.558298e-03 2.672106e-02 > Transition dipole moment: 14 -> 47 -1.716474e-04 -3.659687e-03 -2.133082e-04 3.669915e-03 -4.362844e-04 -9.301999e-03 -5.421754e-04 9.327995e-03 > Transition dipole moment: 14 -> 48 1.336622e-04 3.187105e-04 2.586740e-05 3.465704e-04 3.397354e-04 8.100814e-04 6.574838e-05 8.808943e-04 > Transition dipole moment: 14 -> 49 1.219891e-04 8.046822e-04 5.519956e-05 8.157461e-04 3.100655e-04 2.045299e-03 1.403033e-04 2.073420e-03 > Transition dipole moment: 15 -> 16 3.729123e-07 3.034764e-06 3.751637e-07 3.080520e-06 9.478487e-07 7.713603e-06 9.535712e-07 7.829903e-06 > Transition dipole moment: 15 -> 17 1.729059e-03 6.037650e-04 1.465415e-04 1.837295e-03 4.394831e-03 1.534618e-03 3.724714e-04 4.669939e-03 > Transition dipole moment: 15 -> 18 2.299307e-03 6.047618e-04 1.563074e-04 2.382642e-03 5.844257e-03 1.537151e-03 3.972938e-04 6.056072e-03 > Transition dipole moment: 15 -> 19 3.360574e-06 6.957293e-06 3.291810e-07 7.733418e-06 8.541730e-06 1.768368e-05 8.366948e-07 1.965639e-05 > Transition dipole moment: 15 -> 20 -3.645467e-05 -8.346696e-06 -3.703355e-07 3.739983e-05 -9.265854e-05 -2.121519e-05 -9.412992e-07 9.506090e-05 > Transition dipole moment: 15 -> 21 7.024281e-06 9.433104e-06 1.598205e-06 1.186921e-05 1.785394e-05 2.397656e-05 4.062232e-06 3.016854e-05 > Transition dipole moment: 15 -> 22 3.613056e-06 -6.183448e-06 1.779334e-08 7.161670e-06 9.183474e-06 -1.571676e-05 4.522616e-08 1.820315e-05 > Transition dipole moment: 15 -> 23 1.200240e-06 6.242780e-06 2.915590e-07 6.363795e-06 3.050708e-06 1.586757e-05 7.410692e-07 1.617516e-05 > Transition dipole moment: 15 -> 24 -2.201750e-07 -2.557250e-06 1.958507e-08 2.566786e-06 -5.596291e-07 -6.499883e-06 4.978029e-08 6.524120e-06 > Transition dipole moment: 15 -> 25 -5.908854e-06 -2.375489e-06 1.151534e-07 6.369518e-06 -1.501881e-05 -6.037892e-06 2.926908e-07 1.618970e-05 > Transition dipole moment: 15 -> 26 4.803910e-05 1.958150e-05 6.572549e-06 5.229138e-05 1.221032e-04 4.977122e-05 1.670576e-05 1.329115e-04 > Transition dipole moment: 15 -> 27 5.640688e-06 3.698318e-05 9.440100e-06 3.858352e-05 1.433720e-05 9.400188e-05 2.399435e-05 9.806955e-05 > Transition dipole moment: 15 -> 28 -3.615645e-05 -1.035532e-05 -2.948060e-06 3.772549e-05 -9.190055e-05 -2.632061e-05 -7.493222e-06 9.588865e-05 > Transition dipole moment: 15 -> 29 7.775431e-05 2.146181e-05 6.270158e-06 8.090523e-05 1.976318e-04 5.455050e-05 1.593715e-05 2.056406e-04 > Transition dipole moment: 15 -> 30 1.036911e-03 2.840859e-04 8.231755e-05 1.078270e-03 2.635566e-03 7.220746e-04 2.092304e-04 2.740689e-03 > Transition dipole moment: 15 -> 31 -7.023614e-06 -3.025010e-06 -6.818191e-07 7.677677e-06 -1.785225e-05 -7.688811e-06 -1.733012e-06 1.951471e-05 > Transition dipole moment: 15 -> 32 -1.212172e-04 -3.109257e-05 -9.263354e-06 1.254838e-04 -3.081035e-04 -7.902943e-05 -2.354510e-05 3.189480e-04 > Transition dipole moment: 15 -> 33 -3.735459e-06 -1.061671e-06 2.678897e-07 3.892629e-06 -9.494591e-06 -2.698499e-06 6.809079e-07 9.894078e-06 > Transition dipole moment: 15 -> 34 -7.169676e-05 -2.586482e-05 -1.000241e-05 7.687303e-05 -1.822350e-04 -6.574182e-05 -2.542359e-05 1.953918e-04 > Transition dipole moment: 15 -> 35 -4.640281e-04 -3.180768e-05 -2.863157e-05 4.659974e-04 -1.179442e-03 -8.084708e-05 -7.277420e-05 1.184448e-03 > Transition dipole moment: 15 -> 36 -8.725616e-05 -2.639650e-05 -6.486826e-06 9.139197e-05 -2.217831e-04 -6.709323e-05 -1.648787e-05 2.322953e-04 > Transition dipole moment: 15 -> 37 2.350574e-04 2.154912e-04 2.631071e-05 3.199699e-04 5.974565e-04 5.477242e-04 6.687518e-05 8.132824e-04 > Transition dipole moment: 15 -> 38 -1.867828e-04 -1.505689e-04 -1.967435e-05 2.407195e-04 -4.747545e-04 -3.827081e-04 -5.000723e-05 6.118481e-04 > Transition dipole moment: 15 -> 39 4.920864e-04 1.049696e-04 3.448320e-05 5.043380e-04 1.250759e-03 2.668063e-04 8.764756e-05 1.281899e-03 > Transition dipole moment: 15 -> 40 -7.428115e-05 -2.061506e-05 -5.860409e-06 7.731115e-05 -1.888039e-04 -5.239827e-05 -1.489568e-05 1.965054e-04 > Transition dipole moment: 15 -> 41 3.105694e-04 7.652360e-05 2.385742e-05 3.207466e-04 7.893888e-04 1.945036e-04 6.063951e-05 8.152567e-04 > Transition dipole moment: 15 -> 42 9.264473e-04 2.296250e-04 6.969014e-05 9.570209e-04 2.354795e-03 5.836485e-04 1.771347e-04 2.432505e-03 > Transition dipole moment: 15 -> 43 -8.024199e-05 -1.119006e-05 -3.676678e-06 8.110186e-05 -2.039548e-04 -2.844229e-05 -9.345186e-06 2.061404e-04 > Transition dipole moment: 15 -> 44 1.883316e-06 3.616795e-07 1.252175e-07 1.921814e-06 4.786912e-06 9.192979e-07 3.182711e-07 4.884766e-06 > Transition dipole moment: 15 -> 45 7.055865e-06 1.706492e-06 4.977467e-07 7.276338e-06 1.793422e-05 4.337472e-06 1.265146e-06 1.849461e-05 > Transition dipole moment: 15 -> 46 4.475688e-04 1.065459e-04 3.255284e-05 4.612261e-04 1.137607e-03 2.708128e-04 8.274108e-05 1.172320e-03 > Transition dipole moment: 15 -> 47 -1.450540e-04 -3.708842e-05 -1.132616e-05 1.501483e-04 -3.686906e-04 -9.426937e-05 -2.878822e-05 3.816389e-04 > Transition dipole moment: 15 -> 48 1.526664e-05 2.260041e-06 1.034712e-06 1.546767e-05 3.880393e-05 5.744452e-06 2.629977e-06 3.931489e-05 > Transition dipole moment: 15 -> 49 3.343512e-05 1.054700e-05 2.462923e-06 3.514559e-05 8.498362e-05 2.680780e-05 6.260126e-06 8.933120e-05 > Transition dipole moment: 16 -> 17 2.302307e-03 3.637685e-05 9.982630e-06 2.302616e-03 5.851882e-03 9.246075e-05 2.537332e-05 5.852667e-03 > Transition dipole moment: 16 -> 18 2.250972e-03 4.376916e-05 1.054745e-05 2.251422e-03 5.721402e-03 1.112501e-04 2.680895e-05 5.722546e-03 > Transition dipole moment: 16 -> 19 1.057859e-04 -1.009422e-05 -2.533652e-06 1.062967e-04 2.688811e-04 -2.565696e-05 -6.439902e-06 2.701792e-04 > Transition dipole moment: 16 -> 20 3.975724e-05 -3.717898e-06 -5.991780e-07 3.993520e-05 1.010529e-04 -9.449957e-06 -1.522959e-06 1.015052e-04 > Transition dipole moment: 16 -> 21 -1.794095e-02 5.525298e-04 9.377143e-06 1.794946e-02 -4.560137e-02 1.404391e-03 2.383432e-05 4.562299e-02 > Transition dipole moment: 16 -> 22 1.292514e-04 -4.085378e-06 -1.153696e-07 1.293160e-04 3.285244e-04 -1.038400e-05 -2.932403e-07 3.286886e-04 > Transition dipole moment: 16 -> 23 -1.352077e-04 4.645709e-06 5.336684e-08 1.352875e-04 -3.436638e-04 1.180822e-05 1.356450e-07 3.438667e-04 > Transition dipole moment: 16 -> 24 1.256882e-03 -4.002794e-05 -9.430907e-07 1.257519e-03 3.194675e-03 -1.017409e-04 -2.397098e-06 3.196296e-03 > Transition dipole moment: 16 -> 25 2.258432e-04 -6.570097e-06 -8.288557e-08 2.259388e-04 5.740362e-04 -1.669952e-05 -2.106742e-07 5.742791e-04 > Transition dipole moment: 16 -> 26 1.255876e-03 -3.423861e-05 6.095045e-08 1.256342e-03 3.192118e-03 -8.702589e-05 1.549206e-07 3.193304e-03 > Transition dipole moment: 16 -> 27 -1.966178e-04 1.325468e-05 9.594803e-07 1.970664e-04 -4.997528e-04 3.369005e-05 2.438756e-06 5.008930e-04 > Transition dipole moment: 16 -> 28 2.667468e-02 -8.387226e-04 -1.916276e-05 2.668787e-02 6.780028e-02 -2.131821e-03 -4.870689e-05 6.783381e-02 > Transition dipole moment: 16 -> 29 6.745563e-03 -2.071996e-04 -4.323707e-06 6.748746e-03 1.714551e-02 -5.266491e-04 -1.098977e-05 1.715360e-02 > Transition dipole moment: 16 -> 30 2.586584e-04 5.072224e-05 6.177496e-06 2.636571e-04 6.574442e-04 1.289231e-04 1.570163e-05 6.701496e-04 > Transition dipole moment: 16 -> 31 -7.321517e-05 3.357847e-06 8.390678e-07 7.329693e-05 -1.860944e-04 8.534797e-06 2.132698e-06 1.863023e-04 > Transition dipole moment: 16 -> 32 -3.627498e-05 -5.199181e-06 -4.354547e-07 3.664826e-05 -9.220182e-05 -1.321500e-05 -1.106816e-06 9.315061e-05 > Transition dipole moment: 16 -> 33 -2.752121e-05 2.597959e-05 8.027011e-06 3.868836e-05 -6.995195e-05 6.603356e-05 2.040263e-05 9.833602e-05 > Transition dipole moment: 16 -> 34 -2.093493e-05 1.356255e-06 1.063762e-06 2.100576e-05 -5.321128e-05 3.447258e-06 2.703814e-06 5.339134e-05 > Transition dipole moment: 16 -> 35 -6.005885e-05 -2.075215e-05 -2.735896e-06 6.360190e-05 -1.526544e-04 -5.274671e-05 -6.953956e-06 1.616599e-04 > Transition dipole moment: 16 -> 36 -1.213195e-04 7.425534e-06 -1.970356e-07 1.215467e-04 -3.083635e-04 1.887383e-05 -5.008146e-07 3.089410e-04 > Transition dipole moment: 16 -> 37 -5.483637e-06 3.404914e-05 3.502485e-06 3.466528e-05 -1.393802e-05 8.654429e-05 8.902430e-06 8.811037e-05 > Transition dipole moment: 16 -> 38 3.963739e-06 -1.267275e-06 2.437684e-07 4.168529e-06 1.007482e-05 -3.221092e-06 6.195976e-07 1.059535e-05 > Transition dipole moment: 16 -> 39 1.724593e-04 1.864511e-05 2.426420e-06 1.734812e-04 4.383478e-04 4.739115e-05 6.167346e-06 4.409453e-04 > Transition dipole moment: 16 -> 40 1.913311e-03 -6.166979e-05 -1.072845e-06 1.914304e-03 4.863151e-03 -1.567490e-04 -2.726900e-06 4.865677e-03 > Transition dipole moment: 16 -> 41 2.598043e-04 8.982384e-06 1.773083e-06 2.599656e-04 6.603568e-04 2.283095e-05 4.506728e-06 6.607667e-04 > Transition dipole moment: 16 -> 42 5.583712e-05 4.762645e-05 5.273116e-06 7.357899e-05 1.419238e-04 1.210544e-04 1.340293e-05 1.870192e-04 > Transition dipole moment: 16 -> 43 -3.677648e-05 -1.386911e-06 -2.359692e-07 3.680338e-05 -9.347652e-05 -3.525176e-06 -5.997739e-07 9.354489e-05 > Transition dipole moment: 16 -> 44 7.869398e-03 -2.467046e-04 -5.569879e-06 7.873266e-03 2.000202e-02 -6.270606e-04 -1.415722e-05 2.001185e-02 > Transition dipole moment: 16 -> 45 -2.442822e-04 8.035836e-06 2.137793e-07 2.444144e-04 -6.209034e-04 2.042506e-05 5.433730e-07 6.212395e-04 > Transition dipole moment: 16 -> 46 6.002812e-05 2.109430e-05 2.415901e-06 6.367246e-05 1.525763e-04 5.361637e-05 6.140610e-06 1.618393e-04 > Transition dipole moment: 16 -> 47 9.238704e-05 -1.095796e-05 -9.419975e-07 9.303940e-05 2.348245e-04 -2.785236e-05 -2.394319e-06 2.364826e-04 > Transition dipole moment: 16 -> 48 7.761881e-04 -2.273631e-05 -1.711827e-07 7.765210e-04 1.972874e-03 -5.778994e-05 -4.351031e-07 1.973720e-03 > Transition dipole moment: 16 -> 49 -5.435853e-05 3.400221e-06 1.846346e-07 5.446508e-05 -1.381656e-04 8.642502e-06 4.692944e-07 1.384365e-04 > Transition dipole moment: 17 -> 18 8.231278e-02 1.733024e-02 5.810052e-03 8.431778e-02 2.092183e-01 4.404907e-02 1.476768e-02 2.143145e-01 > Transition dipole moment: 17 -> 19 3.280359e-05 3.084313e-04 2.257828e-05 3.109916e-04 8.337842e-05 7.839545e-04 5.738828e-05 7.904619e-04 > Transition dipole moment: 17 -> 20 -2.008592e-04 -5.508325e-04 -9.518205e-05 5.939870e-04 -5.105333e-04 -1.400077e-03 -2.419287e-04 1.509765e-03 > Transition dipole moment: 17 -> 21 9.920855e-04 2.504935e-04 3.040544e-05 1.023672e-03 2.521630e-03 6.366911e-04 7.728295e-05 2.601916e-03 > Transition dipole moment: 17 -> 22 2.462561e-04 -3.084935e-04 -1.587948e-06 3.947314e-04 6.259208e-04 -7.841125e-04 -4.036163e-06 1.003307e-03 > Transition dipole moment: 17 -> 23 -2.116266e-05 2.825016e-04 1.299736e-05 2.835912e-04 -5.379013e-05 7.180476e-04 3.303601e-05 7.208170e-04 > Transition dipole moment: 17 -> 24 1.169777e-04 -1.196818e-04 -2.246097e-06 1.673695e-04 2.973278e-04 -3.042008e-04 -5.709009e-06 4.254110e-04 > Transition dipole moment: 17 -> 25 2.371929e-04 -1.549800e-04 -8.124807e-06 2.834525e-04 6.028845e-04 -3.939199e-04 -2.065120e-05 7.204645e-04 > Transition dipole moment: 17 -> 26 3.768860e-03 2.057033e-04 1.288132e-04 3.776667e-03 9.579488e-03 5.228458e-04 3.274106e-04 9.599331e-03 > Transition dipole moment: 17 -> 27 7.580365e-03 8.080075e-04 3.537800e-04 7.631512e-03 1.926737e-02 2.053751e-03 8.992192e-04 1.939737e-02 > Transition dipole moment: 17 -> 28 -1.525149e-03 -2.605966e-04 -1.072375e-04 1.550964e-03 -3.876542e-03 -6.623707e-04 -2.725707e-04 3.942158e-03 > Transition dipole moment: 17 -> 29 3.121998e-03 5.316038e-04 2.284522e-04 3.175164e-03 7.935329e-03 1.351202e-03 5.806678e-04 8.070463e-03 > Transition dipole moment: 17 -> 30 4.868085e-02 7.016258e-03 3.022431e-03 4.927665e-02 1.237344e-01 1.783355e-02 7.682256e-03 1.252488e-01 > Transition dipole moment: 17 -> 31 -3.065010e-04 -1.064351e-04 -2.447998e-05 3.253775e-04 -7.790479e-04 -2.705311e-04 -6.222193e-05 8.270274e-04 > Transition dipole moment: 17 -> 32 -5.601808e-03 -6.818098e-04 -3.252206e-04 5.652511e-03 -1.423838e-02 -1.732988e-03 -8.266284e-04 1.436725e-02 > Transition dipole moment: 17 -> 33 -5.786826e-05 -4.707825e-05 -1.149258e-05 7.547964e-05 -1.470865e-04 -1.196610e-04 -2.921124e-05 1.918501e-04 > Transition dipole moment: 17 -> 34 -5.415577e-03 1.121373e-05 -1.395722e-04 5.417387e-03 -1.376503e-02 2.850246e-05 -3.547572e-04 1.376963e-02 > Transition dipole moment: 17 -> 35 -1.970816e-02 6.779043e-04 -1.079683e-03 1.974935e-02 -5.009315e-02 1.723061e-03 -2.744281e-03 5.019785e-02 > Transition dipole moment: 17 -> 36 -3.522352e-03 -1.002191e-03 -2.580307e-04 3.671230e-03 -8.952927e-03 -2.547315e-03 -6.558488e-04 9.331337e-03 > Transition dipole moment: 17 -> 37 9.729304e-03 8.392496e-03 1.039078e-03 1.289081e-02 2.472943e-02 2.133160e-02 2.641072e-03 3.276518e-02 > Transition dipole moment: 17 -> 38 -7.645898e-03 -5.650346e-03 -7.592020e-04 9.537429e-03 -1.943394e-02 -1.436175e-02 -1.929699e-03 2.424173e-02 > Transition dipole moment: 17 -> 39 2.020253e-02 2.341300e-03 1.260360e-03 2.037676e-02 5.134972e-02 5.950992e-03 3.203516e-03 5.179257e-02 > Transition dipole moment: 17 -> 40 -3.416111e-03 -5.047945e-04 -2.080246e-04 3.459466e-03 -8.682890e-03 -1.283060e-03 -5.287459e-04 8.793088e-03 > Transition dipole moment: 17 -> 41 1.402121e-02 1.738050e-03 8.493064e-04 1.415403e-02 3.563838e-02 4.417682e-03 2.158722e-03 3.597597e-02 > Transition dipole moment: 17 -> 42 4.108068e-02 5.484223e-03 2.560131e-03 4.152413e-02 1.044167e-01 1.393951e-02 6.507206e-03 1.055438e-01 > Transition dipole moment: 17 -> 43 -1.591481e-03 -3.037998e-04 -1.334421e-04 1.625704e-03 -4.045142e-03 -7.721823e-04 -3.391760e-04 4.132128e-03 > Transition dipole moment: 17 -> 44 9.658338e-05 7.778854e-06 4.815594e-06 9.701572e-05 2.454905e-04 1.977188e-05 1.224002e-05 2.465894e-04 > Transition dipole moment: 17 -> 45 4.665853e-04 4.075997e-05 1.877127e-05 4.687383e-04 1.185942e-03 1.036015e-04 4.771183e-05 1.191414e-03 > Transition dipole moment: 17 -> 46 1.892339e-02 2.551765e-03 1.192676e-03 1.913188e-02 4.809848e-02 6.485942e-03 3.031480e-03 4.862840e-02 > Transition dipole moment: 17 -> 47 -6.790946e-03 -8.694993e-04 -4.156026e-04 6.858987e-03 -1.726087e-02 -2.210047e-03 -1.056357e-03 1.743381e-02 > Transition dipole moment: 17 -> 48 6.537473e-04 3.539840e-05 3.996478e-05 6.559236e-04 1.661660e-03 8.997378e-05 1.015804e-04 1.667192e-03 > Transition dipole moment: 17 -> 49 1.401650e-03 3.261926e-04 1.017521e-04 1.442698e-03 3.562640e-03 8.290991e-04 2.586282e-04 3.666974e-03 > Transition dipole moment: 18 -> 19 5.280314e-05 3.350123e-04 2.515540e-05 3.400797e-04 1.342122e-04 8.515164e-04 6.393867e-05 8.643965e-04 > Transition dipole moment: 18 -> 20 -1.894714e-04 -5.412595e-04 -8.190877e-05 5.792843e-04 -4.815883e-04 -1.375745e-03 -2.081914e-04 1.472394e-03 > Transition dipole moment: 18 -> 21 1.122886e-03 2.225005e-04 1.813717e-05 1.144862e-03 2.854093e-03 5.655401e-04 4.610010e-05 2.909949e-03 > Transition dipole moment: 18 -> 22 1.953815e-04 -3.436475e-04 -4.386578e-06 3.953313e-04 4.966105e-04 -8.734651e-04 -1.114957e-05 1.004832e-03 > Transition dipole moment: 18 -> 23 -8.189127e-06 3.074550e-04 1.407318e-05 3.078859e-04 -2.081469e-05 7.814729e-04 3.577046e-05 7.825680e-04 > Transition dipole moment: 18 -> 24 1.065268e-04 -1.348596e-04 -3.970548e-06 1.719036e-04 2.707642e-04 -3.427789e-04 -1.009213e-05 4.369354e-04 > Transition dipole moment: 18 -> 25 1.769763e-04 -1.843483e-04 -1.512513e-05 2.559954e-04 4.498290e-04 -4.685666e-04 -3.844426e-05 6.506756e-04 > Transition dipole moment: 18 -> 26 4.818345e-03 2.499369e-05 8.626299e-05 4.819182e-03 1.224701e-02 6.352763e-05 2.192587e-04 1.224914e-02 > Transition dipole moment: 18 -> 27 5.675701e-03 1.548497e-04 8.255944e-05 5.678413e-03 1.442620e-02 3.935886e-04 2.098452e-04 1.443309e-02 > Transition dipole moment: 18 -> 28 -2.204259e-03 -1.755401e-04 -8.848563e-05 2.213008e-03 -5.602669e-03 -4.461785e-04 -2.249081e-04 5.624905e-03 > Transition dipole moment: 18 -> 29 4.756780e-03 3.504633e-04 1.904741e-04 4.773475e-03 1.209053e-02 8.907889e-04 4.841370e-04 1.213297e-02 > Transition dipole moment: 18 -> 30 6.720438e-02 4.322340e-03 2.392891e-03 6.738574e-02 1.708165e-01 1.098629e-02 6.082125e-03 1.712775e-01 > Transition dipole moment: 18 -> 31 -4.158533e-04 -9.787598e-05 -2.199600e-05 4.277821e-04 -1.056994e-03 -2.487760e-04 -5.590827e-05 1.087314e-03 > Transition dipole moment: 18 -> 32 -7.215425e-03 -4.427570e-04 -2.799516e-04 7.234415e-03 -1.833978e-02 -1.125376e-03 -7.115662e-04 1.838805e-02 > Transition dipole moment: 18 -> 33 -6.270445e-05 -5.032090e-05 -1.235792e-05 8.134346e-05 -1.593788e-04 -1.279030e-04 -3.141070e-05 2.067545e-04 > Transition dipole moment: 18 -> 34 -4.898686e-03 -6.793488e-05 -2.049271e-04 4.903441e-03 -1.245122e-02 -1.726733e-04 -5.208729e-04 1.246331e-02 > Transition dipole moment: 18 -> 35 -1.803050e-02 5.970418e-04 -1.330857e-03 1.808941e-02 -4.582898e-02 1.517529e-03 -3.382701e-03 4.597870e-02 > Transition dipole moment: 18 -> 36 -3.304956e-03 -1.095591e-03 -3.035840e-04 3.495028e-03 -8.400362e-03 -2.784716e-03 -7.716338e-04 8.883476e-03 > Transition dipole moment: 18 -> 37 9.243918e-03 9.105231e-03 1.181330e-03 1.302885e-02 2.349570e-02 2.314319e-02 3.002643e-03 3.311603e-02 > Transition dipole moment: 18 -> 38 -7.285846e-03 -6.135685e-03 -8.672021e-04 9.564634e-03 -1.851878e-02 -1.559536e-02 -2.204208e-03 2.431088e-02 > Transition dipole moment: 18 -> 39 2.043754e-02 2.555183e-03 1.501485e-03 2.065131e-02 5.194707e-02 6.494628e-03 3.816395e-03 5.249041e-02 > Transition dipole moment: 18 -> 40 -3.428936e-03 -5.203955e-04 -2.344167e-04 3.476113e-03 -8.715487e-03 -1.322714e-03 -5.958278e-04 8.835401e-03 > Transition dipole moment: 18 -> 41 1.427132e-02 1.753482e-03 9.514974e-04 1.441009e-02 3.627409e-02 4.456908e-03 2.418466e-03 3.662680e-02 > Transition dipole moment: 18 -> 42 4.214000e-02 5.468041e-03 2.831845e-03 4.258754e-02 1.071092e-01 1.389838e-02 7.197834e-03 1.082467e-01 > Transition dipole moment: 18 -> 43 -3.381686e-03 -3.171246e-04 -1.753555e-04 3.401047e-03 -8.595391e-03 -8.060504e-04 -4.457094e-04 8.644601e-03 > Transition dipole moment: 18 -> 44 1.081748e-04 6.364982e-06 4.974110e-06 1.084760e-04 2.749529e-04 1.617817e-05 1.264293e-05 2.757185e-04 > Transition dipole moment: 18 -> 45 3.965587e-04 3.618705e-05 1.872271e-05 3.986462e-04 1.007952e-03 9.197833e-05 4.758839e-05 1.013258e-03 > Transition dipole moment: 18 -> 46 1.738142e-02 2.948399e-03 1.467049e-03 1.769065e-02 4.417918e-02 7.494085e-03 3.728868e-03 4.496517e-02 > Transition dipole moment: 18 -> 47 -6.802936e-03 -8.427058e-04 -4.481086e-04 6.869563e-03 -1.729134e-02 -2.141945e-03 -1.138979e-03 1.746069e-02 > Transition dipole moment: 18 -> 48 6.720908e-04 2.779885e-05 4.306461e-05 6.740426e-04 1.708285e-03 7.065764e-05 1.094593e-04 1.713246e-03 > Transition dipole moment: 18 -> 49 1.423215e-03 3.298875e-04 1.091216e-04 1.465017e-03 3.617452e-03 8.384905e-04 2.773596e-04 3.723702e-03 > Transition dipole moment: 19 -> 20 -7.592110e-06 -1.314861e-06 1.323622e-06 7.817990e-06 -1.929722e-05 -3.342045e-06 3.364313e-06 1.987135e-05 > Transition dipole moment: 19 -> 21 7.840753e-05 -2.726070e-05 -9.338960e-06 8.353504e-05 1.992921e-04 -6.928981e-05 -2.373727e-05 2.123249e-04 > Transition dipole moment: 19 -> 22 1.398313e-06 1.340205e-06 3.472016e-08 1.937172e-06 3.554158e-06 3.406462e-06 8.824986e-08 4.923800e-06 > Transition dipole moment: 19 -> 23 6.425914e-06 -3.036680e-07 -2.179994e-07 6.436778e-06 1.633305e-05 -7.718472e-07 -5.540994e-07 1.636066e-05 > Transition dipole moment: 19 -> 24 2.564590e-07 2.725855e-07 4.829980e-08 3.773685e-07 6.518539e-07 6.928435e-07 1.227659e-07 9.591752e-07 > Transition dipole moment: 19 -> 25 -4.565106e-06 2.983643e-06 7.596532e-07 5.506305e-06 -1.160334e-05 7.583665e-06 1.930846e-06 1.399563e-05 > Transition dipole moment: 19 -> 26 -4.365831e-05 3.084109e-05 7.591587e-06 5.398938e-05 -1.109684e-04 7.839026e-05 1.929589e-05 1.372273e-04 > Transition dipole moment: 19 -> 27 -1.643736e-05 2.316860e-05 2.096600e-06 2.848450e-05 -4.177962e-05 5.888871e-05 5.329026e-06 7.240038e-05 > Transition dipole moment: 19 -> 28 3.069902e-06 -6.881204e-06 -5.643714e-07 7.556043e-06 7.802914e-06 -1.749028e-05 -1.434489e-06 1.920555e-05 > Transition dipole moment: 19 -> 29 -1.948571e-06 1.584914e-05 1.705800e-06 1.605933e-05 -4.952775e-06 4.028450e-05 4.335712e-06 4.081874e-05 > Transition dipole moment: 19 -> 30 -3.974655e-05 2.070438e-04 2.136310e-05 2.119040e-04 -1.010257e-04 5.262530e-04 5.429959e-05 5.386064e-04 > Transition dipole moment: 19 -> 31 -1.814698e-04 1.298418e-05 2.092190e-06 1.819458e-04 -4.612504e-04 3.300250e-05 5.317817e-06 4.624601e-04 > Transition dipole moment: 19 -> 32 3.977459e-06 -2.158177e-05 -3.392812e-06 2.220595e-05 1.010969e-05 -5.485540e-05 -8.623670e-06 5.644190e-05 > Transition dipole moment: 19 -> 33 -3.367339e-04 8.908347e-05 2.562234e-05 3.492594e-04 -8.558924e-04 2.264276e-04 6.512550e-05 8.877289e-04 > Transition dipole moment: 19 -> 34 5.455381e-06 -1.747252e-05 -4.061907e-06 1.874964e-05 1.386620e-05 -4.441072e-05 -1.032434e-05 4.765685e-05 > Transition dipole moment: 19 -> 35 5.902110e-06 -8.464996e-05 -6.450219e-06 8.510027e-05 1.500167e-05 -2.151588e-04 -1.639482e-05 2.163033e-04 > Transition dipole moment: 19 -> 36 -8.523110e-06 -1.113864e-05 -1.412825e-06 1.409641e-05 -2.166359e-05 -2.831161e-05 -3.591043e-06 3.582951e-05 > Transition dipole moment: 19 -> 37 4.487104e-05 6.418363e-05 7.089270e-06 7.863337e-05 1.140508e-04 1.631386e-04 1.801913e-05 1.998661e-04 > Transition dipole moment: 19 -> 38 2.776886e-05 8.649371e-06 1.867106e-06 2.914459e-05 7.058141e-05 2.198451e-05 4.745710e-06 7.407817e-05 > Transition dipole moment: 19 -> 39 -5.164927e-06 8.738234e-05 8.630149e-06 8.795925e-05 -1.312794e-05 2.221038e-04 2.193565e-05 2.235702e-04 > Transition dipole moment: 19 -> 40 -2.647970e-06 -7.181878e-06 1.175356e-06 7.744197e-06 -6.730471e-06 -1.825452e-05 2.987459e-06 1.968379e-05 > Transition dipole moment: 19 -> 41 4.207046e-07 5.839164e-05 5.623305e-06 5.866330e-05 1.069325e-06 1.484168e-04 1.429302e-05 1.491073e-04 > Transition dipole moment: 19 -> 42 8.999161e-07 1.636033e-04 1.390345e-05 1.641955e-04 2.287359e-06 4.158382e-04 3.533904e-05 4.173433e-04 > Transition dipole moment: 19 -> 43 -3.252362e-06 -8.619774e-06 -7.913296e-07 9.246867e-06 -8.266681e-06 -2.190928e-05 -2.011360e-06 2.350320e-05 > Transition dipole moment: 19 -> 44 3.244551e-07 5.163255e-07 1.089201e-07 6.194568e-07 8.246829e-07 1.312369e-06 2.768473e-07 1.574502e-06 > Transition dipole moment: 19 -> 45 -1.054013e-07 1.154983e-06 8.918859e-08 1.163206e-06 -2.679035e-07 2.935673e-06 2.266948e-07 2.956576e-06 > Transition dipole moment: 19 -> 46 3.816944e-06 7.616422e-05 6.429551e-06 7.653037e-05 9.701705e-06 1.935902e-04 1.634229e-05 1.945208e-04 > Transition dipole moment: 19 -> 47 -1.850112e-06 -2.559155e-05 -1.841672e-06 2.572434e-05 -4.702517e-06 -6.504723e-05 -4.681065e-06 6.538477e-05 > Transition dipole moment: 19 -> 48 -1.179838e-06 5.153284e-06 1.165810e-06 5.413637e-06 -2.998849e-06 1.309834e-05 2.963194e-06 1.376010e-05 > Transition dipole moment: 19 -> 49 4.406732e-07 4.326764e-06 9.908553e-08 4.350276e-06 1.120080e-06 1.099754e-05 2.518503e-07 1.105730e-05 > Transition dipole moment: 20 -> 21 1.673987e-05 -6.751326e-05 -2.298525e-06 6.959559e-05 4.254851e-05 -1.716016e-04 -5.842268e-06 1.768944e-04 > Transition dipole moment: 20 -> 22 -4.640544e-06 1.494599e-06 4.555760e-07 4.896532e-06 -1.179509e-05 3.798893e-06 1.157959e-06 1.244574e-05 > Transition dipole moment: 20 -> 23 6.450225e-07 -1.246460e-06 -7.668978e-08 1.405560e-06 1.639484e-06 -3.168187e-06 -1.949260e-07 3.572578e-06 > Transition dipole moment: 20 -> 24 6.896864e-07 4.624318e-07 -1.727440e-09 8.303694e-07 1.753008e-06 1.175385e-06 -4.390715e-09 2.110589e-06 > Transition dipole moment: 20 -> 25 -5.356289e-07 1.697213e-06 2.698770e-07 1.800073e-06 -1.361433e-06 4.313885e-06 6.859591e-07 4.575330e-06 > Transition dipole moment: 20 -> 26 -4.355664e-06 -1.337957e-05 -2.830920e-06 1.435266e-05 -1.107100e-05 -3.400749e-05 -7.195483e-06 3.648084e-05 > Transition dipole moment: 20 -> 27 -1.943036e-04 -1.811971e-05 -1.716738e-06 1.951542e-04 -4.938705e-04 -4.605571e-05 -4.363513e-06 4.960325e-04 > Transition dipole moment: 20 -> 28 1.908309e-05 5.215775e-06 3.192190e-07 1.978562e-05 4.850439e-05 1.325718e-05 8.113739e-07 5.029003e-05 > Transition dipole moment: 20 -> 29 -3.866759e-05 -1.345931e-05 -6.358939e-07 4.094802e-05 -9.828324e-05 -3.421016e-05 -1.616282e-06 1.040795e-04 > Transition dipole moment: 20 -> 30 -5.043703e-04 -1.503446e-04 -2.749476e-06 5.263083e-04 -1.281982e-03 -3.821379e-04 -6.988474e-06 1.337743e-03 > Transition dipole moment: 20 -> 31 9.573942e-06 2.980990e-06 -1.104908e-06 1.008799e-05 2.433454e-05 7.576921e-06 -2.808397e-06 2.564111e-05 > Transition dipole moment: 20 -> 32 -1.288669e-04 2.978750e-05 6.219083e-06 1.324109e-04 -3.275469e-04 7.571229e-05 1.580734e-05 3.365549e-04 > Transition dipole moment: 20 -> 33 1.207459e-05 -3.752197e-07 -2.957504e-06 1.243718e-05 3.069055e-05 -9.537137e-07 -7.517226e-06 3.161215e-05 > Transition dipole moment: 20 -> 34 -3.076361e-04 9.684074e-05 3.143846e-05 3.240471e-04 -7.819332e-04 2.461447e-04 7.990860e-05 8.236456e-04 > Transition dipole moment: 20 -> 35 1.011708e-04 7.317609e-05 7.456892e-06 1.250835e-04 2.571505e-04 1.859951e-04 1.895353e-05 3.179305e-04 > Transition dipole moment: 20 -> 36 3.159656e-05 2.106420e-06 1.137782e-06 3.168713e-05 8.031046e-05 5.353988e-06 2.891953e-06 8.054067e-05 > Transition dipole moment: 20 -> 37 -5.301213e-05 -7.309808e-05 -7.045016e-06 9.057178e-05 -1.347434e-04 -1.857968e-04 -1.790665e-05 2.302105e-04 > Transition dipole moment: 20 -> 38 5.878686e-05 7.129725e-05 7.409651e-06 9.270435e-05 1.494213e-04 1.812196e-04 1.883346e-05 2.356310e-04 > Transition dipole moment: 20 -> 39 -8.584144e-05 -7.483556e-05 -4.987236e-06 1.139912e-04 -2.181872e-04 -1.902131e-04 -1.267629e-05 2.897367e-04 > Transition dipole moment: 20 -> 40 7.545368e-06 1.147903e-05 3.644207e-06 1.421200e-05 1.917842e-05 2.917680e-05 9.262652e-06 3.612331e-05 > Transition dipole moment: 20 -> 41 -2.752388e-05 -8.491720e-05 -1.443871e-05 9.042661e-05 -6.995875e-05 -2.158380e-04 -3.669954e-05 2.298416e-04 > Transition dipole moment: 20 -> 42 -1.160380e-04 -2.195661e-04 -3.260106e-05 2.504734e-04 -2.949393e-04 -5.580816e-04 -8.286365e-05 6.366401e-04 > Transition dipole moment: 20 -> 43 -3.285509e-05 1.205208e-05 1.552317e-06 3.503027e-05 -8.350933e-05 3.063334e-05 3.945597e-06 8.903807e-05 > Transition dipole moment: 20 -> 44 7.464592e-08 -3.627650e-07 -1.666127e-08 3.707399e-07 1.897310e-07 -9.220570e-07 -4.234872e-08 9.423271e-07 > Transition dipole moment: 20 -> 45 -2.411874e-07 -1.151893e-06 -9.953228e-08 1.181073e-06 -6.130373e-07 -2.927819e-06 -2.529859e-07 3.001990e-06 > Transition dipole moment: 20 -> 46 -1.715263e-05 -1.064143e-04 -1.645302e-05 1.090363e-04 -4.359766e-05 -2.704783e-04 -4.181941e-05 2.771428e-04 > Transition dipole moment: 20 -> 47 1.409634e-05 4.334594e-05 7.941550e-06 4.626711e-05 3.582932e-05 1.101744e-04 2.018541e-05 1.175993e-04 > Transition dipole moment: 20 -> 48 -1.937882e-06 -5.318979e-06 -4.059570e-07 5.675537e-06 -4.925604e-06 -1.351950e-05 -1.031840e-06 1.442578e-05 > Transition dipole moment: 20 -> 49 -7.173259e-06 -5.598180e-06 -3.063890e-07 9.104347e-06 -1.823261e-05 -1.422916e-05 -7.787632e-07 2.314095e-05 > Transition dipole moment: 21 -> 22 3.955583e-05 3.804915e-04 -5.289520e-06 3.825786e-04 1.005409e-04 9.671131e-04 -1.344462e-05 9.724181e-04 > Transition dipole moment: 21 -> 23 8.970996e-04 -2.855590e-03 -1.309119e-04 2.996050e-03 2.280200e-03 -7.258186e-03 -3.327450e-04 7.615202e-03 > Transition dipole moment: 21 -> 24 1.253597e-03 -3.722308e-03 -1.849293e-04 3.932084e-03 3.186328e-03 -9.461166e-03 -4.700436e-04 9.994363e-03 > Transition dipole moment: 21 -> 25 -6.940035e-04 4.171284e-03 1.505435e-04 4.231302e-03 -1.763981e-03 1.060235e-02 3.826435e-04 1.075490e-02 > Transition dipole moment: 21 -> 26 2.943822e-03 1.264045e-02 3.446090e-04 1.298329e-02 7.482451e-03 3.212884e-02 8.759089e-04 3.300025e-02 > Transition dipole moment: 21 -> 27 2.009505e-04 1.428608e-03 -4.954018e-05 1.443522e-03 5.107653e-04 3.631161e-03 -1.259186e-04 3.669069e-03 > Transition dipole moment: 21 -> 28 7.086150e-04 -4.795336e-03 -1.563863e-04 4.849932e-03 1.801120e-03 -1.218853e-02 -3.974945e-04 1.232730e-02 > Transition dipole moment: 21 -> 29 1.860025e-03 -4.375397e-03 -3.481878e-04 4.767077e-03 4.727712e-03 -1.112115e-02 -8.850054e-04 1.211670e-02 > Transition dipole moment: 21 -> 30 7.489639e-03 1.239830e-02 -1.385094e-03 1.455098e-02 1.903677e-02 3.151333e-02 -3.520557e-03 3.698490e-02 > Transition dipole moment: 21 -> 31 -6.212155e-04 2.439502e-03 1.285309e-04 2.520634e-03 -1.578973e-03 6.200596e-03 3.266929e-04 6.406814e-03 > Transition dipole moment: 21 -> 32 -9.732366e-04 -3.323976e-04 1.745984e-04 1.043150e-03 -2.473721e-03 -8.448707e-04 4.437850e-04 2.651424e-03 > Transition dipole moment: 21 -> 33 5.793959e-06 -1.006898e-03 -1.812286e-05 1.007077e-03 1.472678e-05 -2.559279e-03 -4.606371e-05 2.559736e-03 > Transition dipole moment: 21 -> 34 -6.311289e-04 -6.346377e-04 1.037652e-04 9.010305e-04 -1.604170e-03 -1.613089e-03 2.637449e-04 2.290192e-03 > Transition dipole moment: 21 -> 35 -1.854286e-03 -1.203801e-03 3.113322e-04 2.232587e-03 -4.713127e-03 -3.059758e-03 7.913278e-04 5.674670e-03 > Transition dipole moment: 21 -> 36 -1.548025e-03 3.587102e-03 2.343624e-04 3.913900e-03 -3.934688e-03 9.117507e-03 5.956899e-04 9.948143e-03 > Transition dipole moment: 21 -> 37 4.855053e-04 2.300412e-03 -7.148599e-05 2.352174e-03 1.234032e-03 5.847066e-03 -1.816993e-04 5.978631e-03 > Transition dipole moment: 21 -> 38 -5.259032e-04 -1.222397e-03 9.460792e-05 1.334084e-03 -1.336713e-03 -3.107025e-03 2.404694e-04 3.390904e-03 > Transition dipole moment: 21 -> 39 3.562360e-03 3.826941e-03 -6.328126e-04 5.266530e-03 9.054619e-03 9.727115e-03 -1.608449e-03 1.338619e-02 > Transition dipole moment: 21 -> 40 1.667782e-02 -5.475586e-02 -2.495780e-03 5.729383e-02 4.239081e-02 -1.391756e-01 -6.343642e-03 1.456264e-01 > Transition dipole moment: 21 -> 41 1.541287e-03 -2.878125e-03 -3.687399e-04 3.285595e-03 3.917561e-03 -7.315465e-03 -9.372436e-04 8.351152e-03 > Transition dipole moment: 21 -> 42 3.857306e-03 1.450833e-03 -5.924369e-04 4.163497e-03 9.804297e-03 3.687650e-03 -1.505825e-03 1.058256e-02 > Transition dipole moment: 21 -> 43 -2.239850e-04 -2.301438e-04 3.882689e-05 3.234856e-04 -5.693131e-04 -5.849672e-04 9.868814e-05 8.222186e-04 > Transition dipole moment: 21 -> 44 1.703489e-05 -4.447741e-04 -2.243592e-05 4.456653e-04 4.329838e-05 -1.130503e-03 -5.702643e-05 1.132768e-03 > Transition dipole moment: 21 -> 45 5.217769e-06 3.893317e-04 1.164186e-05 3.895406e-04 1.326225e-05 9.895826e-04 2.959066e-05 9.901137e-04 > Transition dipole moment: 21 -> 46 1.378322e-03 1.721138e-03 -2.298493e-04 2.216962e-03 3.503347e-03 4.374698e-03 -5.842188e-04 5.634956e-03 > Transition dipole moment: 21 -> 47 3.520950e-04 -1.289478e-03 -5.653138e-05 1.337879e-03 8.949364e-04 -3.277526e-03 -1.436885e-04 3.400549e-03 > Transition dipole moment: 21 -> 48 4.389201e-03 -1.415028e-02 -6.622761e-04 1.483018e-02 1.115624e-02 -3.596644e-02 -1.683338e-03 3.769456e-02 > Transition dipole moment: 21 -> 49 1.973625e-04 2.130114e-04 2.739720e-06 2.904020e-04 5.016454e-04 5.414211e-04 6.963676e-06 7.381283e-04 > Transition dipole moment: 22 -> 23 -1.301010e-06 7.863572e-06 5.870428e-07 7.992059e-06 -3.306838e-06 1.998721e-05 1.492114e-06 2.031379e-05 > Transition dipole moment: 22 -> 24 1.433385e-05 8.740409e-06 -5.423675e-07 1.679726e-05 3.643301e-05 2.221591e-05 -1.378561e-06 4.269439e-05 > Transition dipole moment: 22 -> 25 9.579330e-05 5.805221e-05 7.470980e-07 1.120133e-04 2.434823e-04 1.475540e-04 1.898934e-06 2.847094e-04 > Transition dipole moment: 22 -> 26 1.130012e-03 1.195710e-03 7.631534e-05 1.646959e-03 2.872205e-03 3.039193e-03 1.939743e-04 4.186154e-03 > Transition dipole moment: 22 -> 27 1.131811e-04 -1.040371e-04 -1.890486e-05 1.548905e-04 2.876778e-04 -2.644359e-04 -4.805137e-05 3.936925e-04 > Transition dipole moment: 22 -> 28 -5.738604e-05 4.103376e-05 9.487717e-06 7.118247e-05 -1.458608e-04 1.042974e-04 2.411538e-05 1.809278e-04 > Transition dipole moment: 22 -> 29 1.339595e-04 -6.634578e-05 -1.966196e-05 1.507763e-04 3.404911e-04 -1.686342e-04 -4.997573e-05 3.832352e-04 > Transition dipole moment: 22 -> 30 1.634451e-03 -1.234650e-03 -2.894790e-04 2.068716e-03 4.154360e-03 -3.138168e-03 -7.357823e-04 5.258154e-03 > Transition dipole moment: 22 -> 31 -7.524236e-06 7.748393e-06 1.917797e-06 1.096949e-05 -1.912470e-05 1.969446e-05 4.874556e-06 2.788166e-05 > Transition dipole moment: 22 -> 32 -1.658566e-04 1.108165e-04 2.697408e-05 2.012866e-04 -4.215655e-04 2.816675e-04 6.856128e-05 5.116197e-04 > Transition dipole moment: 22 -> 33 -9.005789e-06 2.312954e-06 6.555856e-07 9.321147e-06 -2.289044e-05 5.878943e-06 1.666333e-06 2.369200e-05 > Transition dipole moment: 22 -> 34 -1.098733e-04 8.513543e-05 1.852313e-05 1.402259e-04 -2.792702e-04 2.163927e-04 4.708112e-05 3.564187e-04 > Transition dipole moment: 22 -> 35 -3.576187e-04 2.879311e-04 5.487618e-05 4.623925e-04 -9.089763e-04 7.318480e-04 1.394814e-04 1.175285e-03 > Transition dipole moment: 22 -> 36 -5.146100e-05 2.747177e-05 9.118446e-06 5.904303e-05 -1.308008e-04 6.982629e-05 2.317678e-05 1.500724e-04 > Transition dipole moment: 22 -> 37 1.588596e-04 -9.520890e-05 -2.528268e-05 1.869233e-04 4.037809e-04 -2.419969e-04 -6.426218e-05 4.751118e-04 > Transition dipole moment: 22 -> 38 -1.326987e-04 7.636824e-05 2.041089e-05 1.544592e-04 -3.372864e-04 1.941087e-04 5.187931e-05 3.925962e-04 > Transition dipole moment: 22 -> 39 6.767509e-04 -4.904626e-04 -1.176333e-04 8.440278e-04 1.720130e-03 -1.246632e-03 -2.989942e-04 2.145305e-03 > Transition dipole moment: 22 -> 40 -5.055573e-05 1.142210e-04 9.874906e-06 1.252990e-04 -1.284999e-04 2.903210e-04 2.509951e-05 3.184784e-04 > Transition dipole moment: 22 -> 41 7.478412e-05 -3.787949e-04 -5.176820e-05 3.895615e-04 1.900823e-04 -9.628008e-04 -1.315817e-04 9.901669e-04 > Transition dipole moment: 22 -> 42 6.520985e-04 -4.538800e-04 -9.347107e-05 7.999852e-04 1.657469e-03 -1.153648e-03 -2.375798e-04 2.033360e-03 > Transition dipole moment: 22 -> 43 -3.805043e-05 3.355619e-05 7.244256e-06 5.124775e-05 -9.671457e-05 8.529133e-05 1.841307e-05 1.302588e-04 > Transition dipole moment: 22 -> 44 2.410300e-06 -8.695698e-07 -2.508457e-07 2.574611e-06 6.126374e-06 -2.210227e-06 -6.375864e-07 6.544010e-06 > Transition dipole moment: 22 -> 45 4.638259e-06 -6.465283e-06 -1.074617e-06 8.029204e-06 1.178928e-05 -1.643311e-05 -2.731406e-06 2.040821e-05 > Transition dipole moment: 22 -> 46 2.845400e-04 -2.394137e-04 -4.601879e-05 3.746995e-04 7.232288e-04 -6.085291e-04 -1.169681e-04 9.523912e-04 > Transition dipole moment: 22 -> 47 -1.412372e-05 4.357844e-05 1.949073e-06 4.585149e-05 -3.589892e-05 1.107654e-04 4.954049e-06 1.165429e-04 > Transition dipole moment: 22 -> 48 1.920120e-06 1.023930e-05 -4.111597e-07 1.042589e-05 4.880460e-06 2.602572e-05 -1.045064e-06 2.649998e-05 > Transition dipole moment: 22 -> 49 4.658916e-05 4.448225e-05 3.366084e-06 6.450234e-05 1.184179e-04 1.130626e-04 8.555734e-06 1.639486e-04 > Transition dipole moment: 23 -> 24 6.679595e-06 -2.656397e-05 -9.892430e-07 2.740876e-05 1.697784e-05 -6.751889e-05 -2.514405e-06 6.966613e-05 > Transition dipole moment: 23 -> 25 -7.739991e-07 6.248330e-05 4.931383e-06 6.268238e-05 -1.967310e-06 1.588167e-04 1.253433e-05 1.593227e-04 > Transition dipole moment: 23 -> 26 1.745958e-04 5.331776e-04 5.205336e-05 5.634462e-04 4.437782e-04 1.355203e-03 1.323065e-04 1.432138e-03 > Transition dipole moment: 23 -> 27 -1.420468e-05 2.751284e-05 1.363061e-06 3.099334e-05 -3.610469e-05 6.993067e-05 3.464557e-06 7.877722e-05 > Transition dipole moment: 23 -> 28 1.466212e-05 -4.846567e-05 -2.621500e-06 5.070277e-05 3.726740e-05 -1.231875e-04 -6.663191e-06 1.288736e-04 > Transition dipole moment: 23 -> 29 -4.253193e-06 -1.458872e-05 2.712425e-07 1.519848e-05 -1.081054e-05 -3.708083e-05 6.894297e-07 3.863070e-05 > Transition dipole moment: 23 -> 30 -1.736085e-04 3.048612e-04 2.173138e-05 3.515004e-04 -4.412688e-04 7.748802e-04 5.523567e-05 8.934251e-04 > Transition dipole moment: 23 -> 31 -2.223484e-07 1.973467e-05 1.034674e-06 1.976302e-05 -5.651533e-07 5.016053e-05 2.629880e-06 5.023260e-05 > Transition dipole moment: 23 -> 32 1.367523e-05 -2.885702e-05 -2.244612e-06 3.201215e-05 3.475898e-05 -7.334724e-05 -5.705237e-06 8.136678e-05 > Transition dipole moment: 23 -> 33 -1.169265e-05 -5.868317e-06 6.578744e-07 1.309916e-05 -2.971975e-05 -1.491578e-05 1.672150e-06 3.329474e-05 > Transition dipole moment: 23 -> 34 1.087614e-05 -2.405532e-05 -1.563640e-06 2.644606e-05 2.764440e-05 -6.114255e-05 -3.974376e-06 6.721919e-05 > Transition dipole moment: 23 -> 35 4.268005e-05 -9.804069e-05 -5.805411e-06 1.070853e-04 1.084819e-04 -2.491946e-04 -1.475589e-05 2.721838e-04 > Transition dipole moment: 23 -> 36 -1.036154e-05 2.048334e-05 5.123101e-07 2.296064e-05 -2.633640e-05 5.206347e-05 1.302163e-06 5.836015e-05 > Transition dipole moment: 23 -> 37 6.873368e-06 6.203559e-05 5.328800e-06 6.264227e-05 1.747036e-05 1.576788e-04 1.354446e-05 1.592208e-04 > Transition dipole moment: 23 -> 38 2.216832e-05 -1.889694e-05 -5.816800e-07 2.913532e-05 5.634626e-05 -4.803123e-05 -1.478483e-06 7.405461e-05 > Transition dipole moment: 23 -> 39 -6.326005e-05 1.270094e-04 9.423505e-06 1.422041e-04 -1.607910e-04 3.228257e-04 2.395217e-05 3.614469e-04 > Transition dipole moment: 23 -> 40 1.418528e-04 -4.584193e-04 -2.108285e-05 4.803280e-04 3.605540e-04 -1.165186e-03 -5.358726e-05 1.220872e-03 > Transition dipole moment: 23 -> 41 -4.223500e-05 -3.108470e-05 -4.466906e-06 5.263085e-05 -1.073507e-04 -7.900944e-05 -1.135374e-05 1.337743e-04 > Transition dipole moment: 23 -> 42 -4.380586e-05 1.897146e-04 1.235877e-05 1.950982e-04 -1.113434e-04 4.822065e-04 3.141288e-05 4.958903e-04 > Transition dipole moment: 23 -> 43 3.375984e-06 -1.079990e-05 -7.098512e-07 1.133751e-05 8.580898e-06 -2.745062e-05 -1.804262e-06 2.881707e-05 > Transition dipole moment: 23 -> 44 3.258251e-08 -3.386808e-06 -1.513669e-07 3.390345e-06 8.281648e-08 -8.608409e-06 -3.847365e-07 8.617400e-06 > Transition dipole moment: 23 -> 45 3.628457e-07 3.880807e-06 1.728898e-07 3.901565e-06 9.222618e-07 9.864029e-06 4.394420e-07 9.916791e-06 > Transition dipole moment: 23 -> 46 -2.724099e-05 8.937974e-05 5.309836e-06 9.358955e-05 -6.923971e-05 2.271807e-04 1.349626e-05 2.378810e-04 > Transition dipole moment: 23 -> 47 6.363963e-06 -3.104820e-05 -1.163826e-06 3.171506e-05 1.617558e-05 -7.891666e-05 -2.958151e-06 8.061166e-05 > Transition dipole moment: 23 -> 48 3.427723e-05 -1.137936e-04 -5.236630e-06 1.189594e-04 8.712404e-05 -2.892346e-04 -1.331019e-05 3.023647e-04 > Transition dipole moment: 23 -> 49 7.281544e-06 2.319164e-05 2.125909e-06 2.440067e-05 1.850784e-05 5.894728e-05 5.403523e-06 6.202032e-05 > Transition dipole moment: 24 -> 25 9.091185e-05 1.802292e-04 1.257425e-05 2.022515e-04 2.310749e-04 4.580971e-04 3.196056e-05 5.140720e-04 > Transition dipole moment: 24 -> 26 1.409412e-03 2.388174e-03 2.097984e-04 2.780977e-03 3.582370e-03 6.070133e-03 5.332543e-04 7.068539e-03 > Transition dipole moment: 24 -> 27 3.457038e-05 -7.220659e-05 -1.411394e-05 8.129026e-05 8.786917e-05 -1.835309e-04 -3.587406e-05 2.066193e-04 > Transition dipole moment: 24 -> 28 1.637198e-05 -3.424401e-05 3.115139e-06 3.808409e-05 4.161343e-05 -8.703960e-05 7.917895e-06 9.680012e-05 > Transition dipole moment: 24 -> 29 9.602630e-05 -7.684754e-05 -1.343889e-05 1.237223e-04 2.440746e-04 -1.953270e-04 -3.415825e-05 3.144707e-04 > Transition dipole moment: 24 -> 30 7.587670e-04 -7.210831e-04 -1.887455e-04 1.063632e-03 1.928594e-03 -1.832811e-03 -4.797434e-04 2.703483e-03 > Transition dipole moment: 24 -> 31 -8.531764e-06 3.732627e-05 3.001069e-06 3.840635e-05 -2.168559e-05 9.487394e-05 7.627957e-06 9.761923e-05 > Transition dipole moment: 24 -> 32 -8.654738e-05 6.109174e-05 1.686124e-05 1.072705e-04 -2.199816e-04 1.552797e-04 4.285700e-05 2.726544e-04 > Transition dipole moment: 24 -> 33 -3.043673e-07 -1.345379e-05 -5.275111e-07 1.346757e-05 -7.736247e-07 -3.419614e-05 -1.340800e-06 3.423115e-05 > Transition dipole moment: 24 -> 34 -6.010707e-05 5.003721e-05 1.286407e-05 7.925949e-05 -1.527770e-04 1.271819e-04 3.269720e-05 2.014576e-04 > Transition dipole moment: 24 -> 35 -1.658431e-04 1.515130e-04 3.485476e-05 2.273213e-04 -4.215312e-04 3.851077e-04 8.859198e-05 5.777933e-04 > Transition dipole moment: 24 -> 36 -7.540926e-05 1.044618e-04 9.929440e-06 1.292185e-04 -1.916713e-04 2.655155e-04 2.523813e-05 3.284407e-04 > Transition dipole moment: 24 -> 37 7.469332e-05 -3.013033e-05 -1.481441e-05 8.189259e-05 1.898515e-04 -7.658368e-05 -3.765447e-05 2.081502e-04 > Transition dipole moment: 24 -> 38 -6.811455e-05 2.441327e-05 1.166846e-05 7.329224e-05 -1.731299e-04 6.205236e-05 2.965828e-05 1.862903e-04 > Transition dipole moment: 24 -> 39 3.360375e-04 -2.715305e-04 -7.454315e-05 4.384138e-04 8.541222e-04 -6.901618e-04 -1.894698e-04 1.114337e-03 > Transition dipole moment: 24 -> 40 1.746658e-04 -5.401289e-04 -2.105972e-05 5.680589e-04 4.439562e-04 -1.372871e-03 -5.352847e-05 1.443862e-03 > Transition dipole moment: 24 -> 41 -8.620433e-05 -4.967079e-04 -5.919347e-05 5.075961e-04 -2.191096e-04 -1.262506e-03 -1.504548e-04 1.290181e-03 > Transition dipole moment: 24 -> 42 3.549088e-04 -2.012259e-04 -5.525469e-05 4.117101e-04 9.020883e-04 -5.114654e-04 -1.404434e-04 1.046463e-03 > Transition dipole moment: 24 -> 43 -1.920406e-05 1.823925e-05 4.622307e-06 2.688553e-05 -4.881186e-05 4.635956e-05 1.174874e-05 6.833622e-05 > Transition dipole moment: 24 -> 44 1.241814e-05 -6.153087e-06 -4.294250e-07 1.386561e-05 3.156377e-05 -1.563959e-05 -1.091490e-06 3.524287e-05 > Transition dipole moment: 24 -> 45 1.223579e-06 -1.399013e-06 -6.855541e-07 1.981001e-06 3.110027e-06 -3.555937e-06 -1.742505e-06 5.035204e-06 > Transition dipole moment: 24 -> 46 1.354511e-04 -1.278428e-04 -2.972205e-05 1.886112e-04 3.442825e-04 -3.249441e-04 -7.554593e-05 4.794020e-04 > Transition dipole moment: 24 -> 47 6.466655e-06 1.943467e-05 2.025853e-06 2.058223e-05 1.643660e-05 4.939802e-05 5.149206e-06 5.231482e-05 > Transition dipole moment: 24 -> 48 5.067898e-05 -1.560543e-04 -7.888514e-06 1.642666e-04 1.288131e-04 -3.966505e-04 -2.005061e-05 4.175242e-04 > Transition dipole moment: 24 -> 49 5.730441e-05 9.124429e-05 8.469493e-06 1.080789e-04 1.456533e-04 2.319199e-04 2.152731e-05 2.747092e-04 > Transition dipole moment: 25 -> 26 1.125826e-02 2.001036e-02 1.933340e-03 2.304128e-02 2.861564e-02 5.086127e-02 4.914062e-03 5.856511e-02 > Transition dipole moment: 25 -> 27 3.919362e-05 -6.291141e-04 -8.846245e-05 6.365110e-04 9.962027e-05 -1.599049e-03 -2.248492e-04 1.617850e-03 > Transition dipole moment: 25 -> 28 -1.287346e-04 1.403913e-04 2.638484e-05 1.922979e-04 -3.272109e-04 3.568392e-04 6.706360e-05 4.887727e-04 > Transition dipole moment: 25 -> 29 2.633832e-04 -5.428043e-05 -4.223674e-05 2.722150e-04 6.694533e-04 -1.379671e-04 -1.073551e-04 6.919016e-04 > Transition dipole moment: 25 -> 30 2.447381e-03 -5.546202e-03 -1.000420e-03 6.144173e-03 6.220624e-03 -1.409704e-02 -2.542813e-03 1.561693e-02 > Transition dipole moment: 25 -> 31 1.475030e-04 5.789451e-05 1.123348e-05 1.588556e-04 3.749154e-04 1.471532e-04 2.855267e-05 4.037708e-04 > Transition dipole moment: 25 -> 32 -3.039384e-04 3.585514e-04 7.932612e-05 4.766868e-04 -7.725345e-04 9.113470e-04 2.016269e-04 1.211617e-03 > Transition dipole moment: 25 -> 33 -1.001297e-05 -1.082507e-05 -2.211317e-06 1.491079e-05 -2.545044e-05 -2.751459e-05 -5.620609e-06 3.789946e-05 > Transition dipole moment: 25 -> 34 -1.897182e-04 3.463582e-04 6.530297e-05 4.002768e-04 -4.822157e-04 8.803549e-04 1.659836e-04 1.017402e-03 > Transition dipole moment: 25 -> 35 -5.212152e-04 9.246538e-04 1.753776e-04 1.075829e-03 -1.324797e-03 2.350236e-03 4.457655e-04 2.734484e-03 > Transition dipole moment: 25 -> 36 -7.261456e-05 8.308425e-05 2.777601e-05 1.137865e-04 -1.845678e-04 2.111791e-04 7.059958e-05 2.892166e-04 > Transition dipole moment: 25 -> 37 3.064302e-04 -3.695848e-04 -7.806603e-05 4.864018e-04 7.788680e-04 -9.393911e-04 -1.984241e-04 1.236310e-03 > Transition dipole moment: 25 -> 38 -2.942902e-04 1.967686e-04 5.366743e-05 3.580570e-04 -7.480113e-04 5.001359e-04 1.364090e-04 9.100902e-04 > Transition dipole moment: 25 -> 39 1.165910e-03 -1.901612e-03 -3.751474e-04 2.261904e-03 2.963447e-03 -4.833417e-03 -9.535298e-04 5.749188e-03 > Transition dipole moment: 25 -> 40 -1.553226e-04 9.234482e-04 6.645059e-05 9.387744e-04 -3.947908e-04 2.347172e-03 1.689006e-04 2.386127e-03 > Transition dipole moment: 25 -> 41 -1.332271e-03 -3.729244e-03 -4.263972e-04 3.982966e-03 -3.386295e-03 -9.478794e-03 -1.083794e-03 1.012369e-02 > Transition dipole moment: 25 -> 42 1.327697e-03 -8.923864e-04 -2.404868e-04 1.617704e-03 3.374669e-03 -2.268220e-03 -6.112565e-04 4.111794e-03 > Transition dipole moment: 25 -> 43 -6.169724e-05 1.197803e-04 2.326476e-05 1.367301e-04 -1.568188e-04 3.044512e-04 5.913312e-05 3.475333e-04 > Transition dipole moment: 25 -> 44 1.935800e-06 -1.860436e-06 -8.806377e-07 2.825609e-06 4.920314e-06 -4.728759e-06 -2.238358e-06 7.181984e-06 > Transition dipole moment: 25 -> 45 1.416336e-05 -4.514373e-05 -5.685370e-06 4.765376e-05 3.599967e-05 -1.147439e-04 -1.445077e-05 1.211238e-04 > Transition dipole moment: 25 -> 46 4.083567e-04 -8.257074e-04 -1.524977e-04 9.337042e-04 1.037940e-03 -2.098739e-03 -3.876105e-04 2.373240e-03 > Transition dipole moment: 25 -> 47 8.094544e-05 2.205711e-04 2.152426e-05 2.359387e-04 2.057428e-04 5.606359e-04 5.470922e-05 5.996965e-04 > Transition dipole moment: 25 -> 48 -4.768413e-05 1.322580e-04 2.528311e-06 1.406142e-04 -1.212010e-04 3.361664e-04 6.426328e-06 3.574056e-04 > Transition dipole moment: 25 -> 49 4.410288e-04 8.077579e-04 7.870632e-05 9.236742e-04 1.120984e-03 2.053116e-03 2.000515e-04 2.347746e-03 > Transition dipole moment: 26 -> 27 -1.534136e-03 -8.757311e-03 -1.106671e-03 8.959285e-03 -3.899387e-03 -2.225887e-02 -2.812879e-03 2.277224e-02 > Transition dipole moment: 26 -> 28 -1.063045e-03 8.997707e-04 2.141150e-04 1.409077e-03 -2.701992e-03 2.286990e-03 5.442261e-04 3.581517e-03 > Transition dipole moment: 26 -> 29 2.832138e-03 -2.775129e-04 -3.241587e-04 2.864105e-03 7.198579e-03 -7.053677e-04 -8.239293e-04 7.279831e-03 > Transition dipole moment: 26 -> 30 9.887403e-03 -6.977564e-02 -1.088670e-02 7.130863e-02 2.513128e-02 -1.773520e-01 -2.767125e-02 1.812485e-01 > Transition dipole moment: 26 -> 31 1.833610e-03 1.227057e-03 1.650134e-04 2.212470e-03 4.660572e-03 3.118868e-03 4.194222e-04 5.623538e-03 > Transition dipole moment: 26 -> 32 -2.145291e-03 3.997422e-03 7.729835e-04 4.602082e-03 -5.452788e-03 1.016043e-02 1.964729e-03 1.169733e-02 > Transition dipole moment: 26 -> 33 -5.397265e-04 -4.259853e-04 -7.221277e-05 6.913630e-04 -1.371848e-03 -1.082747e-03 -1.835466e-04 1.757270e-03 > Transition dipole moment: 26 -> 34 -1.120495e-03 4.273463e-03 7.009635e-04 4.473180e-03 -2.848014e-03 1.086206e-02 1.781672e-03 1.136969e-02 > Transition dipole moment: 26 -> 35 -3.313907e-03 1.103552e-02 1.814954e-03 1.166442e-02 -8.423113e-03 2.804950e-02 4.613154e-03 2.964801e-02 > Transition dipole moment: 26 -> 36 -7.168193e-04 1.604348e-03 3.028358e-04 1.783108e-03 -1.821973e-03 4.077847e-03 7.697319e-04 4.532208e-03 > Transition dipole moment: 26 -> 37 2.378539e-03 -3.747969e-03 -7.389543e-04 4.500086e-03 6.045645e-03 -9.526390e-03 -1.878235e-03 1.143808e-02 > Transition dipole moment: 26 -> 38 -2.794639e-03 1.348790e-03 4.290111e-04 3.132618e-03 -7.103266e-03 3.428283e-03 1.090438e-03 7.962321e-03 > Transition dipole moment: 26 -> 39 7.029002e-03 -2.275032e-02 -3.884572e-03 2.412621e-02 1.786594e-02 -5.782557e-02 -9.873600e-03 6.132272e-02 > Transition dipole moment: 26 -> 40 6.614772e-04 5.674602e-03 5.610315e-04 5.740506e-03 1.681308e-03 1.442340e-02 1.426000e-03 1.459091e-02 > Transition dipole moment: 26 -> 41 -2.378091e-02 -5.815491e-02 -6.318632e-03 6.314626e-02 -6.044505e-02 -1.478151e-01 -1.606036e-02 1.605018e-01 > Transition dipole moment: 26 -> 42 1.250242e-02 -7.406387e-03 -2.023507e-03 1.467173e-02 3.177800e-02 -1.882516e-02 -5.143242e-03 3.729184e-02 > Transition dipole moment: 26 -> 43 -4.397887e-04 1.422741e-03 2.397972e-04 1.508346e-03 -1.117832e-03 3.616247e-03 6.095038e-04 3.833835e-03 > Transition dipole moment: 26 -> 44 3.449459e-06 -8.408301e-05 -1.266591e-05 8.510157e-05 8.767653e-06 -2.137177e-04 -3.219354e-05 2.163067e-04 > Transition dipole moment: 26 -> 45 -5.983467e-05 -6.002225e-04 -7.193931e-05 6.074722e-04 -1.520846e-04 -1.525614e-03 -1.828515e-04 1.544041e-03 > Transition dipole moment: 26 -> 46 2.595695e-03 -9.873199e-03 -1.591619e-03 1.033203e-02 6.597599e-03 -2.509517e-02 -4.045492e-03 2.626142e-02 > Transition dipole moment: 26 -> 47 1.149131e-03 3.097059e-03 3.095992e-04 3.317851e-03 2.920801e-03 7.871942e-03 7.869228e-04 8.433137e-03 > Transition dipole moment: 26 -> 48 -1.478124e-04 -5.799301e-05 -4.235066e-05 1.643328e-04 -3.757017e-04 -1.474036e-04 -1.076447e-04 4.176924e-04 > Transition dipole moment: 26 -> 49 6.874362e-03 1.315261e-02 1.312497e-03 1.489868e-02 1.747289e-02 3.343060e-02 3.336037e-03 3.786867e-02 > Transition dipole moment: 27 -> 28 -4.742294e-04 1.450026e-04 3.779205e-05 4.973405e-04 -1.205371e-03 3.685598e-04 9.605783e-05 1.264114e-03 > Transition dipole moment: 27 -> 29 9.805866e-04 -2.722237e-04 -8.383919e-05 1.021119e-03 2.492403e-03 -6.919237e-04 -2.130980e-04 2.595427e-03 > Transition dipole moment: 27 -> 30 1.356895e-02 -2.467238e-03 -9.703093e-04 1.382552e-02 3.448883e-02 -6.271096e-03 -2.466281e-03 3.514099e-02 > Transition dipole moment: 27 -> 31 -2.561218e-04 -2.454880e-05 5.210535e-07 2.572961e-04 -6.509968e-04 -6.239685e-05 1.324386e-06 6.539816e-04 > Transition dipole moment: 27 -> 32 -1.302092e-03 3.020037e-04 9.792109e-05 1.340239e-03 -3.309590e-03 7.676169e-04 2.488906e-04 3.406547e-03 > Transition dipole moment: 27 -> 33 -5.272636e-05 8.064012e-06 -1.366737e-06 5.335696e-05 -1.340171e-04 2.049668e-05 -3.473900e-06 1.356199e-04 > Transition dipole moment: 27 -> 34 -5.332919e-04 2.243697e-04 5.788085e-05 5.814570e-04 -1.355493e-03 5.702911e-04 1.471185e-04 1.477917e-03 > Transition dipole moment: 27 -> 35 -9.368978e-04 1.195327e-03 1.537222e-04 1.526504e-03 -2.381357e-03 3.038218e-03 3.907230e-04 3.879987e-03 > Transition dipole moment: 27 -> 36 -8.315640e-04 -1.610210e-04 1.216806e-05 8.470977e-04 -2.113625e-03 -4.092746e-04 3.092813e-05 2.153108e-03 > Transition dipole moment: 27 -> 37 1.668676e-03 4.883147e-04 -2.487243e-05 1.738836e-03 4.241353e-03 1.241172e-03 -6.321944e-05 4.419681e-03 > Transition dipole moment: 27 -> 38 -1.238271e-03 -2.372326e-04 3.252668e-05 1.261210e-03 -3.147371e-03 -6.029852e-04 8.267460e-05 3.205677e-03 > Transition dipole moment: 27 -> 39 4.075230e-03 -8.849492e-04 -3.648792e-04 4.186140e-03 1.035820e-02 -2.249317e-03 -9.274306e-04 1.064011e-02 > Transition dipole moment: 27 -> 40 -4.901393e-04 2.376979e-04 1.153852e-05 5.448578e-04 -1.245810e-03 6.041679e-04 2.932799e-05 1.384891e-03 > Transition dipole moment: 27 -> 41 2.315216e-03 1.102150e-03 7.579410e-05 2.565288e-03 5.884693e-03 2.801386e-03 1.926494e-04 6.520314e-03 > Transition dipole moment: 27 -> 42 5.437049e-03 -8.482508e-04 -2.343836e-04 5.507809e-03 1.381960e-02 -2.156039e-03 -5.957438e-04 1.399946e-02 > Transition dipole moment: 27 -> 43 3.634270e-04 2.790494e-05 1.713212e-05 3.648991e-04 9.237394e-04 7.092729e-05 4.354550e-05 9.274812e-04 > Transition dipole moment: 27 -> 44 8.309410e-06 1.462783e-06 -5.037291e-07 8.452205e-06 2.112042e-05 3.718024e-06 -1.280352e-06 2.148337e-05 > Transition dipole moment: 27 -> 45 4.077045e-05 1.418278e-06 -1.386081e-06 4.081865e-05 1.036282e-04 3.604904e-06 -3.523068e-06 1.037507e-04 > Transition dipole moment: 27 -> 46 1.894002e-03 -2.397940e-04 -8.075192e-05 1.910828e-03 4.814074e-03 -6.094957e-04 -2.052510e-04 4.856842e-03 > Transition dipole moment: 27 -> 47 -6.199037e-04 -9.860924e-05 -3.328283e-05 6.285795e-04 -1.575638e-03 -2.506397e-04 -8.459652e-05 1.597690e-03 > Transition dipole moment: 27 -> 48 6.529138e-05 7.182479e-05 2.233581e-06 9.709147e-05 1.659542e-04 1.825604e-04 5.677199e-06 2.467819e-04 > Transition dipole moment: 27 -> 49 3.628427e-05 -3.280652e-04 -3.646016e-05 3.320733e-04 9.222544e-05 -8.338588e-04 -9.267251e-05 8.440464e-04 > Transition dipole moment: 28 -> 29 -4.314345e-04 1.054275e-04 4.951675e-05 4.468809e-04 -1.096597e-03 2.679700e-04 1.258590e-04 1.135858e-03 > Transition dipole moment: 28 -> 30 -5.573832e-03 2.375234e-03 6.850210e-04 6.097425e-03 -1.416727e-02 6.037243e-03 1.741150e-03 1.549811e-02 > Transition dipole moment: 28 -> 31 1.003052e-03 1.598583e-05 6.305997e-06 1.003199e-03 2.549504e-03 4.063193e-05 1.602825e-05 2.549878e-03 > Transition dipole moment: 28 -> 32 5.641269e-04 -2.222665e-04 -6.550162e-05 6.098623e-04 1.433868e-03 -5.649453e-04 -1.664886e-04 1.550116e-03 > Transition dipole moment: 28 -> 33 -3.007732e-05 -2.761679e-05 -5.164271e-06 4.115826e-05 -7.644894e-05 -7.019489e-05 -1.312627e-05 1.046139e-04 > Transition dipole moment: 28 -> 34 2.859529e-04 -1.995083e-04 -4.591642e-05 3.516830e-04 7.268199e-04 -5.070995e-04 -1.167079e-04 8.938892e-04 > Transition dipole moment: 28 -> 35 2.407836e-04 -8.852473e-04 -1.344666e-04 9.272113e-04 6.120110e-04 -2.250075e-03 -3.417801e-04 2.356737e-03 > Transition dipole moment: 28 -> 36 4.741667e-04 1.303038e-04 -1.137481e-05 4.918766e-04 1.205212e-03 3.311994e-04 -2.891188e-05 1.250226e-03 > Transition dipole moment: 28 -> 37 -7.251993e-04 -2.315051e-04 2.749572e-05 7.617511e-04 -1.843273e-03 -5.884274e-04 6.988716e-05 1.936178e-03 > Transition dipole moment: 28 -> 38 9.477839e-04 -1.020095e-04 -4.969082e-05 9.545519e-04 2.409027e-03 -2.592824e-04 -1.263015e-04 2.426230e-03 > Transition dipole moment: 28 -> 39 -2.515835e-03 8.794151e-04 2.776042e-04 2.679526e-03 -6.394617e-03 2.235251e-03 7.055996e-04 6.810678e-03 > Transition dipole moment: 28 -> 40 4.655731e-04 -8.175697e-04 -4.537344e-05 9.419327e-04 1.183369e-03 -2.078055e-03 -1.153278e-04 2.394155e-03 > Transition dipole moment: 28 -> 41 -8.179309e-04 1.120828e-04 5.077979e-05 8.271349e-04 -2.078973e-03 2.848860e-04 1.290694e-04 2.102368e-03 > Transition dipole moment: 28 -> 42 -2.640266e-03 6.565644e-04 2.005715e-04 2.728060e-03 -6.710889e-03 1.668821e-03 5.098021e-04 6.934039e-03 > Transition dipole moment: 28 -> 43 1.512728e-04 -5.360090e-05 -1.583684e-05 1.612678e-04 3.844971e-04 -1.362399e-04 -4.025325e-05 4.099020e-04 > Transition dipole moment: 28 -> 44 1.966642e-04 -1.085347e-05 1.231881e-07 1.969635e-04 4.998706e-04 -2.758679e-05 3.131131e-07 5.006313e-04 > Transition dipole moment: 28 -> 45 3.036843e-05 1.053349e-05 1.933431e-06 3.220146e-05 7.718885e-05 2.677347e-05 4.914292e-06 8.184796e-05 > Transition dipole moment: 28 -> 46 -1.121525e-03 3.376022e-04 9.261285e-05 1.174892e-03 -2.850633e-03 8.580993e-04 2.353984e-04 2.986278e-03 > Transition dipole moment: 28 -> 47 1.704685e-04 -6.178999e-06 6.742095e-06 1.707136e-04 4.332878e-04 -1.570545e-05 1.713670e-05 4.339109e-04 > Transition dipole moment: 28 -> 48 4.800066e-05 -1.961247e-04 -7.319613e-06 2.020459e-04 1.220055e-04 -4.984994e-04 -1.860460e-05 5.135496e-04 > Transition dipole moment: 28 -> 49 -7.613478e-05 2.368632e-05 5.621638e-06 7.993215e-05 -1.935153e-04 6.020463e-05 1.428878e-05 2.031673e-04 > Transition dipole moment: 29 -> 30 1.197302e-02 -4.671397e-03 -1.513825e-03 1.294090e-02 3.043239e-02 -1.187351e-02 -3.847760e-03 3.289249e-02 > Transition dipole moment: 29 -> 31 6.664263e-06 5.277782e-05 1.050778e-05 5.422475e-05 1.693887e-05 1.341479e-04 2.670811e-05 1.378256e-04 > Transition dipole moment: 29 -> 32 -1.184356e-03 4.634912e-04 1.458413e-04 1.280154e-03 -3.010334e-03 1.178077e-03 3.706916e-04 3.253827e-03 > Transition dipole moment: 29 -> 33 -3.259679e-05 -1.362005e-05 -8.802235e-07 3.533881e-05 -8.285280e-05 -3.461871e-05 -2.237305e-06 8.982231e-05 > Transition dipole moment: 29 -> 34 -6.162146e-04 4.065165e-04 1.014526e-04 7.451636e-04 -1.566262e-03 1.033262e-03 2.578668e-04 1.894017e-03 > Transition dipole moment: 29 -> 35 -5.235253e-04 1.878404e-03 2.997233e-04 1.972895e-03 -1.330669e-03 4.774429e-03 7.618209e-04 5.014601e-03 > Transition dipole moment: 29 -> 36 -1.093288e-03 -1.273853e-04 3.371036e-05 1.101200e-03 -2.778860e-03 -3.237811e-04 8.568321e-05 2.798971e-03 > Transition dipole moment: 29 -> 37 1.576054e-03 5.779886e-04 -6.171845e-05 1.679830e-03 4.005932e-03 1.469101e-03 -1.568727e-04 4.269702e-03 > Transition dipole moment: 29 -> 38 -2.030798e-03 1.491958e-04 1.070599e-04 2.039083e-03 -5.161774e-03 3.792180e-04 2.721191e-04 5.182834e-03 > Transition dipole moment: 29 -> 39 5.444210e-03 -1.742757e-03 -6.145628e-04 5.749288e-03 1.383780e-02 -4.429648e-03 -1.562063e-03 1.461323e-02 > Transition dipole moment: 29 -> 40 -1.276786e-04 -5.433472e-04 -7.089699e-06 5.581920e-04 -3.245267e-04 -1.381051e-03 -1.802022e-05 1.418783e-03 > Transition dipole moment: 29 -> 41 1.707440e-03 -5.441971e-04 -1.407902e-04 1.797589e-03 4.339881e-03 -1.383211e-03 -3.578531e-04 4.569015e-03 > Transition dipole moment: 29 -> 42 5.758169e-03 -1.334602e-03 -4.459795e-04 5.927611e-03 1.463581e-02 -3.392221e-03 -1.133567e-03 1.506649e-02 > Transition dipole moment: 29 -> 43 -3.320854e-04 1.072040e-04 3.521981e-05 3.507333e-04 -8.440771e-04 2.724854e-04 8.951986e-05 8.914753e-04 > Transition dipole moment: 29 -> 44 5.513029e-05 -1.066516e-05 -1.544772e-06 5.617366e-05 1.401272e-04 -2.710814e-05 -3.926420e-06 1.427792e-04 > Transition dipole moment: 29 -> 45 -1.776175e-04 -5.386226e-06 -3.475535e-06 1.777331e-04 -4.514586e-04 -1.369042e-05 -8.833930e-06 4.517525e-04 > Transition dipole moment: 29 -> 46 2.421622e-03 -6.688480e-04 -2.064807e-04 2.520763e-03 6.155151e-03 -1.700042e-03 -5.248218e-04 6.407142e-03 > Transition dipole moment: 29 -> 47 -3.372847e-04 -2.835332e-05 -1.558414e-05 3.388329e-04 -8.572923e-04 -7.206697e-05 -3.961095e-05 8.612275e-04 > Transition dipole moment: 29 -> 48 1.418478e-04 -1.780315e-04 -1.231274e-05 2.279641e-04 3.605413e-04 -4.525109e-04 -3.129586e-05 5.794270e-04 > Transition dipole moment: 29 -> 49 1.948415e-04 2.437151e-06 -7.202237e-06 1.949898e-04 4.952379e-04 6.194621e-06 -1.830626e-05 4.956149e-04 > Transition dipole moment: 30 -> 31 -6.935049e-03 3.543074e-05 2.995398e-05 6.935205e-03 -1.762714e-02 9.005598e-05 7.613543e-05 1.762754e-02 > Transition dipole moment: 30 -> 32 -1.606789e-02 5.811950e-03 1.869375e-03 1.718867e-02 -4.084051e-02 1.477251e-02 4.751478e-03 4.368926e-02 > Transition dipole moment: 30 -> 33 -1.800263e-04 1.769411e-04 3.053668e-05 2.542639e-04 -4.575813e-04 4.497396e-04 7.761650e-05 6.462744e-04 > Transition dipole moment: 30 -> 34 -7.870932e-03 5.017348e-03 1.261007e-03 9.418890e-03 -2.000592e-02 1.275283e-02 3.205162e-03 2.394044e-02 > Transition dipole moment: 30 -> 35 -4.361324e-03 2.476468e-02 3.820625e-03 2.543438e-02 -1.108538e-02 6.294555e-02 9.711063e-03 6.464776e-02 > Transition dipole moment: 30 -> 36 -1.491491e-02 -3.025226e-03 3.601476e-04 1.522289e-02 -3.790994e-02 -7.689358e-03 9.154042e-04 3.869273e-02 > Transition dipole moment: 30 -> 37 2.110896e-02 8.553336e-03 -6.982837e-04 2.278674e-02 5.365364e-02 2.174042e-02 -1.774860e-03 5.791813e-02 > Transition dipole moment: 30 -> 38 -2.807712e-02 2.333496e-03 1.432164e-03 2.821030e-02 -7.136494e-02 5.931157e-03 3.640198e-03 7.170345e-02 > Transition dipole moment: 30 -> 39 7.382320e-02 -2.078546e-02 -7.755377e-03 7.708467e-02 1.876399e-01 -5.283137e-02 -1.971221e-02 1.959297e-01 > Transition dipole moment: 30 -> 40 -6.268475e-03 3.242255e-03 3.426069e-04 7.065648e-03 -1.593288e-02 8.240991e-03 8.708202e-04 1.795909e-02 > Transition dipole moment: 30 -> 41 2.827849e-02 4.255157e-03 -6.914644e-04 2.860520e-02 7.187677e-02 1.081553e-02 -1.757527e-03 7.270719e-02 > Transition dipole moment: 30 -> 42 7.575390e-02 -1.750502e-02 -5.787982e-03 7.796525e-02 1.925472e-01 -4.449334e-02 -1.471159e-02 1.981679e-01 > Transition dipole moment: 30 -> 43 -4.473431e-03 1.273956e-03 4.411055e-04 4.672164e-03 -1.137033e-02 3.238074e-03 1.121179e-03 1.187546e-02 > Transition dipole moment: 30 -> 44 1.679745e-04 -1.597124e-05 -1.427674e-05 1.693350e-04 4.269487e-04 -4.059486e-05 -3.628787e-05 4.304067e-04 > Transition dipole moment: 30 -> 45 6.400019e-04 -1.089326e-04 -4.647989e-05 6.508679e-04 1.626723e-03 -2.768791e-04 -1.181401e-04 1.654342e-03 > Transition dipole moment: 30 -> 46 3.237223e-02 -7.814266e-03 -2.558536e-03 3.340015e-02 8.228202e-02 -1.986189e-02 -6.503150e-03 8.489474e-02 > Transition dipole moment: 30 -> 47 -4.761180e-03 -7.217105e-04 -2.572167e-04 4.822433e-03 -1.210171e-02 -1.834405e-03 -6.537797e-04 1.225740e-02 > Transition dipole moment: 30 -> 48 7.243936e-04 6.112333e-04 -2.013226e-05 9.480282e-04 1.841225e-03 1.553600e-03 -5.117111e-05 2.409648e-03 > Transition dipole moment: 30 -> 49 1.050268e-03 -2.550301e-03 -3.572288e-04 2.781134e-03 2.669514e-03 -6.482219e-03 -9.079851e-04 7.068939e-03 > Transition dipole moment: 31 -> 32 -1.490255e-02 1.161809e-04 -1.310014e-04 1.490358e-02 -3.787852e-02 2.953025e-04 -3.329724e-04 3.788114e-02 > Transition dipole moment: 31 -> 33 5.003151e-04 -1.953087e-04 -6.304107e-05 5.407725e-04 1.271674e-03 -4.964254e-04 -1.602344e-04 1.374507e-03 > Transition dipole moment: 31 -> 34 -2.095878e-05 -1.195832e-05 -5.699966e-06 2.479439e-05 -5.327192e-05 -3.039503e-05 -1.448787e-05 6.302105e-05 > Transition dipole moment: 31 -> 35 -1.939664e-04 -9.950453e-05 -1.818675e-05 2.187575e-04 -4.930134e-04 -2.529153e-04 -4.622612e-05 5.560263e-04 > Transition dipole moment: 31 -> 36 4.188353e-04 8.515745e-06 1.042265e-06 4.189232e-04 1.064573e-03 2.164487e-05 2.649173e-06 1.064797e-03 > Transition dipole moment: 31 -> 37 5.282405e-05 -1.717587e-04 -6.226702e-06 1.798060e-04 1.342654e-04 -4.365672e-04 -1.582670e-05 4.570215e-04 > Transition dipole moment: 31 -> 38 -2.578130e-05 -4.672349e-05 -1.520466e-05 5.548821e-05 -6.552955e-05 -1.187593e-04 -3.864640e-05 1.410370e-04 > Transition dipole moment: 31 -> 39 -7.700176e-05 6.353019e-06 3.851062e-05 8.632902e-05 -1.957190e-04 1.614777e-05 9.788425e-05 2.194265e-04 > Transition dipole moment: 31 -> 40 -3.458775e-03 4.231331e-04 -1.080978e-05 3.484578e-03 -8.791330e-03 1.075497e-03 -2.747573e-05 8.856915e-03 > Transition dipole moment: 31 -> 41 -1.358407e-03 -1.718238e-04 -2.108926e-05 1.369393e-03 -3.452726e-03 -4.367327e-04 -5.360356e-05 3.480650e-03 > Transition dipole moment: 31 -> 42 2.979833e-04 2.942847e-05 3.357516e-05 3.013094e-04 7.573981e-04 7.479973e-05 8.533957e-05 7.658523e-04 > Transition dipole moment: 31 -> 43 1.203557e-05 3.094461e-07 -2.001771e-06 1.220483e-05 3.059137e-05 7.865336e-07 -5.087995e-06 3.102158e-05 > Transition dipole moment: 31 -> 44 -8.174745e-05 3.837276e-06 -4.734350e-07 8.183883e-05 -2.077813e-04 9.753386e-06 -1.203352e-06 2.080136e-04 > Transition dipole moment: 31 -> 45 1.786728e-05 -4.272709e-06 8.508529e-08 1.837125e-05 4.541409e-05 -1.086014e-05 2.162653e-07 4.669507e-05 > Transition dipole moment: 31 -> 46 -8.973644e-05 -1.203281e-05 1.062105e-05 9.116043e-05 -2.280873e-04 -3.058437e-05 2.699602e-05 2.317067e-04 > Transition dipole moment: 31 -> 47 -3.594712e-05 2.798208e-05 2.664660e-06 4.563214e-05 -9.136847e-05 7.112338e-05 6.772891e-06 1.159854e-04 > Transition dipole moment: 31 -> 48 -8.105069e-04 1.046077e-04 -1.912843e-06 8.172318e-04 -2.060103e-03 2.658863e-04 -4.861963e-06 2.077196e-03 > Transition dipole moment: 31 -> 49 2.829112e-04 4.752009e-05 7.521371e-06 2.869729e-04 7.190886e-04 1.207841e-04 1.911742e-05 7.294125e-04 > Transition dipole moment: 32 -> 33 -2.028367e-05 -1.327233e-05 -2.575545e-06 2.437654e-05 -5.155595e-05 -3.373492e-05 -6.546382e-06 6.195899e-05 > Transition dipole moment: 32 -> 34 1.503162e-03 -6.421388e-04 -1.330513e-04 1.639982e-03 3.820657e-03 -1.632154e-03 -3.381828e-04 4.168419e-03 > Transition dipole moment: 32 -> 35 -4.241652e-03 -3.274499e-03 -4.268585e-04 5.375515e-03 -1.078121e-02 -8.322947e-03 -1.084966e-03 1.366320e-02 > Transition dipole moment: 32 -> 36 1.525445e-03 5.704624e-04 -2.434027e-05 1.628804e-03 3.877295e-03 1.449971e-03 -6.186682e-05 4.140007e-03 > Transition dipole moment: 32 -> 37 -9.243109e-04 -1.511084e-03 3.060459e-05 1.771627e-03 -2.349364e-03 -3.840794e-03 7.778911e-05 4.503029e-03 > Transition dipole moment: 32 -> 38 2.579079e-03 -1.920516e-04 -1.561279e-04 2.590928e-03 6.555367e-03 -4.881465e-04 -3.968377e-04 6.585485e-03 > Transition dipole moment: 32 -> 39 -2.687628e-03 1.905263e-03 7.945515e-04 3.388906e-03 -6.831269e-03 4.842697e-03 2.019549e-03 8.613741e-03 > Transition dipole moment: 32 -> 40 -1.491070e-03 -1.572078e-04 -4.382271e-05 1.499975e-03 -3.789922e-03 -3.995826e-04 -1.113862e-04 3.812556e-03 > Transition dipole moment: 32 -> 41 3.489977e-03 -8.843931e-05 1.529294e-04 3.494445e-03 8.870637e-03 -2.247904e-04 3.887078e-04 8.881995e-03 > Transition dipole moment: 32 -> 42 2.327783e-05 1.439729e-03 6.071234e-04 1.562678e-03 5.916636e-05 3.659428e-03 1.543154e-03 3.971931e-03 > Transition dipole moment: 32 -> 43 3.103429e-04 -1.253748e-04 -4.431558e-05 3.376321e-04 7.888132e-04 -3.186710e-04 -1.126390e-04 8.581754e-04 > Transition dipole moment: 32 -> 44 -3.503299e-05 3.613651e-06 1.362241e-06 3.524520e-05 -8.904499e-05 9.184986e-06 3.462472e-06 8.958439e-05 > Transition dipole moment: 32 -> 45 -7.702612e-05 1.377069e-05 4.816626e-06 7.839550e-05 -1.957809e-04 3.500162e-05 1.224264e-05 1.992615e-04 > Transition dipole moment: 32 -> 46 -1.947323e-03 7.823617e-04 2.599113e-04 2.114642e-03 -4.949602e-03 1.988565e-03 6.606287e-04 5.374884e-03 > Transition dipole moment: 32 -> 47 -4.398699e-04 6.705588e-05 1.823677e-05 4.453252e-04 -1.118038e-03 1.704391e-04 4.635326e-05 1.131904e-03 > Transition dipole moment: 32 -> 48 -2.607042e-04 -1.619627e-05 2.480070e-06 2.612186e-04 -6.626442e-04 -4.116683e-05 6.303709e-06 6.639517e-04 > Transition dipole moment: 32 -> 49 -7.706956e-04 1.431475e-04 1.952341e-05 7.841199e-04 -1.958913e-03 3.638447e-04 4.962356e-05 1.993035e-03 > Transition dipole moment: 33 -> 34 1.274765e-04 -5.772458e-05 1.589594e-06 1.399461e-04 3.240130e-04 -1.467213e-04 4.040346e-06 3.557076e-04 > Transition dipole moment: 33 -> 35 4.852020e-04 1.216242e-04 3.159341e-05 5.012101e-04 1.233261e-03 3.091380e-04 8.030246e-05 1.273949e-03 > Transition dipole moment: 33 -> 36 -6.498699e-04 -7.016537e-05 -3.810614e-05 6.547565e-04 -1.651805e-03 -1.783426e-04 -9.685617e-05 1.664225e-03 > Transition dipole moment: 33 -> 37 -6.259285e-04 -3.814186e-04 -8.992703e-05 7.384806e-04 -1.590952e-03 -9.694697e-04 -2.285717e-04 1.877031e-03 > Transition dipole moment: 33 -> 38 6.589683e-04 -1.579829e-04 -4.857249e-07 6.776416e-04 1.674931e-03 -4.015526e-04 -1.234590e-06 1.722393e-03 > Transition dipole moment: 33 -> 39 -1.463420e-03 -1.185413e-04 -7.471051e-05 1.470113e-03 -3.719643e-03 -3.013020e-04 -1.898952e-04 3.736654e-03 > Transition dipole moment: 33 -> 40 2.601458e-03 1.933797e-04 1.511572e-04 2.613011e-03 6.612248e-03 4.915222e-04 3.842033e-04 6.641614e-03 > Transition dipole moment: 33 -> 41 1.163418e-03 2.463575e-04 8.161022e-05 1.192012e-03 2.957113e-03 6.261785e-04 2.074325e-04 3.029793e-03 > Transition dipole moment: 33 -> 42 -5.457727e-05 5.972376e-05 1.180382e-05 8.176146e-05 -1.387216e-04 1.518027e-04 3.000233e-05 2.078169e-04 > Transition dipole moment: 33 -> 43 2.620480e-05 -1.393914e-06 5.814907e-07 2.624829e-05 6.660598e-05 -3.542978e-06 1.478002e-06 6.671652e-05 > Transition dipole moment: 33 -> 44 4.260198e-05 4.281931e-06 2.387607e-06 4.288315e-05 1.082835e-04 1.088358e-05 6.068693e-06 1.089981e-04 > Transition dipole moment: 33 -> 45 -1.147684e-05 6.875718e-07 -4.221600e-07 1.150517e-05 -2.917123e-05 1.747634e-06 -1.073024e-06 2.924323e-05 > Transition dipole moment: 33 -> 46 -9.611176e-05 1.709661e-05 1.535450e-07 9.762064e-05 -2.442918e-04 4.345525e-05 3.902726e-07 2.481270e-04 > Transition dipole moment: 33 -> 47 -5.746948e-05 -1.534883e-05 -3.850996e-06 5.960837e-05 -1.460729e-04 -3.901284e-05 -9.788258e-06 1.515094e-04 > Transition dipole moment: 33 -> 48 3.529631e-04 -4.020199e-06 1.618318e-05 3.533567e-04 8.971428e-04 -1.021833e-05 4.113354e-05 8.981434e-04 > Transition dipole moment: 33 -> 49 -1.282004e-04 -2.885775e-05 -7.552128e-06 1.316250e-04 -3.258530e-04 -7.334909e-05 -1.919560e-05 3.345575e-04 > Transition dipole moment: 34 -> 35 3.000890e-02 -1.241780e-02 4.388024e-03 3.277180e-02 7.627504e-02 -3.156291e-02 1.115325e-02 8.329762e-02 > Transition dipole moment: 34 -> 36 8.866874e-03 2.596923e-03 5.226682e-04 9.254115e-03 2.253735e-02 6.600721e-03 1.328490e-03 2.352162e-02 > Transition dipole moment: 34 -> 37 -3.204710e-02 -1.863039e-02 -2.001344e-03 3.712295e-02 -8.145562e-02 -4.735375e-02 -5.086909e-03 9.435716e-02 > Transition dipole moment: 34 -> 38 3.552750e-02 3.791365e-03 5.390286e-04 3.573329e-02 9.030192e-02 9.636690e-03 1.370074e-03 9.082499e-02 > Transition dipole moment: 34 -> 39 -5.749688e-02 -9.727174e-03 -2.145645e-03 5.835335e-02 -1.461425e-01 -2.472402e-02 -5.453688e-03 1.483195e-01 > Transition dipole moment: 34 -> 40 2.855253e-03 2.549242e-04 8.195530e-05 2.867782e-03 7.257332e-03 6.479527e-04 2.083096e-04 7.289177e-03 > Transition dipole moment: 34 -> 41 -1.402165e-02 -3.114323e-03 -4.191768e-04 1.436946e-02 -3.563947e-02 -7.915821e-03 -1.065441e-03 3.652352e-02 > Transition dipole moment: 34 -> 42 -3.318006e-02 -5.900541e-03 -6.665654e-04 3.370723e-02 -8.433533e-02 -1.499768e-02 -1.694241e-03 8.567525e-02 > Transition dipole moment: 34 -> 43 1.898476e-03 2.333984e-04 4.313286e-05 1.913255e-03 4.825445e-03 5.932396e-04 1.096328e-04 4.863011e-03 > Transition dipole moment: 34 -> 44 -3.790452e-05 -6.138503e-06 -1.112499e-07 3.839852e-05 -9.634371e-05 -1.560252e-05 -2.827692e-07 9.759933e-05 > Transition dipole moment: 34 -> 45 -1.317377e-04 -1.518429e-05 -5.602242e-07 1.326111e-04 -3.348440e-04 -3.859462e-05 -1.423948e-06 3.370639e-04 > Transition dipole moment: 34 -> 46 -8.783951e-03 -7.557472e-04 -9.591227e-05 8.816924e-03 -2.232658e-02 -1.920918e-03 -2.437847e-04 2.241039e-02 > Transition dipole moment: 34 -> 47 8.430285e-04 2.019299e-04 -2.732094e-06 8.668796e-04 2.142765e-03 5.132547e-04 -6.944293e-06 2.203389e-03 > Transition dipole moment: 34 -> 48 -1.541568e-04 -7.649843e-05 7.541070e-07 1.720956e-04 -3.918276e-04 -1.944396e-04 1.916749e-06 4.374235e-04 > Transition dipole moment: 34 -> 49 -9.477598e-05 1.172845e-04 2.544267e-05 1.529231e-04 -2.408966e-04 2.981075e-04 6.466884e-05 3.886918e-04 > Transition dipole moment: 35 -> 36 2.646676e-02 3.492479e-02 2.246541e-03 4.387798e-02 6.727181e-02 8.876999e-02 5.710138e-03 1.115267e-01 > Transition dipole moment: 35 -> 37 -7.644631e-02 -1.831448e-01 -1.249330e-02 1.988520e-01 -1.943072e-01 -4.655077e-01 -3.175480e-02 5.054316e-01 > Transition dipole moment: 35 -> 38 5.779715e-02 1.077571e-01 7.186169e-03 1.224897e-01 1.469057e-01 2.738912e-01 1.826542e-02 3.113380e-01 > Transition dipole moment: 35 -> 39 -2.020535e-01 -2.007083e-02 2.428845e-03 2.030625e-01 -5.135689e-01 -5.101497e-02 6.173511e-03 5.161334e-01 > Transition dipole moment: 35 -> 40 1.338552e-02 7.187984e-05 -1.691200e-04 1.338678e-02 3.402260e-02 1.827004e-04 -4.298601e-04 3.402581e-02 > Transition dipole moment: 35 -> 41 -6.747661e-02 -1.457405e-02 -1.180610e-04 6.903267e-02 -1.715085e-01 -3.704354e-02 -3.000811e-04 1.754636e-01 > Transition dipole moment: 35 -> 42 -1.901856e-01 -2.368105e-02 1.204970e-03 1.916581e-01 -4.834038e-01 -6.019124e-02 3.062730e-03 4.871464e-01 > Transition dipole moment: 35 -> 43 6.786199e-03 6.975746e-04 -8.376631e-05 6.822472e-03 1.724880e-02 1.773058e-03 -2.129128e-04 1.734100e-02 > Transition dipole moment: 35 -> 44 -2.050085e-04 -3.061395e-05 1.834842e-06 2.072898e-04 -5.210797e-04 -7.781291e-05 4.663705e-06 5.268782e-04 > Transition dipole moment: 35 -> 45 -6.747690e-04 -7.794484e-05 6.519222e-06 6.792872e-04 -1.715092e-03 -1.981161e-04 1.657021e-05 1.726576e-03 > Transition dipole moment: 35 -> 46 -3.474248e-02 -2.755210e-03 4.157472e-04 3.485404e-02 -8.830660e-02 -7.003046e-03 1.056724e-03 8.859015e-02 > Transition dipole moment: 35 -> 47 9.946232e-03 1.502335e-03 9.816138e-05 1.005953e-02 2.528080e-02 3.818554e-03 2.495014e-04 2.556878e-02 > Transition dipole moment: 35 -> 48 -1.459274e-03 -3.849350e-04 -6.951394e-06 1.509206e-03 -3.709104e-03 -9.784075e-04 -1.766868e-05 3.836020e-03 > Transition dipole moment: 35 -> 49 -2.547869e-03 3.912965e-04 7.506494e-05 2.578834e-03 -6.476037e-03 9.945768e-04 1.907961e-04 6.554742e-03 > Transition dipole moment: 36 -> 37 -1.677128e-02 -7.481913e-02 -5.283173e-03 7.685760e-02 -4.262834e-02 -1.901713e-01 -1.342849e-02 1.953526e-01 > Transition dipole moment: 36 -> 38 1.040728e-02 2.499047e-02 1.693928e-03 2.712387e-02 2.645267e-02 6.351945e-02 4.305535e-03 6.894202e-02 > Transition dipole moment: 36 -> 39 -3.536287e-02 9.841640e-03 1.455712e-03 3.673567e-02 -8.988346e-02 2.501496e-02 3.700052e-03 9.337277e-02 > Transition dipole moment: 36 -> 40 -2.049225e-02 -1.040070e-02 -5.106583e-04 2.298624e-02 -5.208610e-02 -2.643594e-02 -1.297964e-03 5.842522e-02 > Transition dipole moment: 36 -> 41 -1.086846e-02 8.570339e-04 2.386763e-04 1.090481e-02 -2.762488e-02 2.178363e-03 6.066547e-04 2.771728e-02 > Transition dipole moment: 36 -> 42 -3.171138e-02 7.037687e-03 1.077447e-03 3.250079e-02 -8.060230e-02 1.788802e-02 2.738597e-03 8.260879e-02 > Transition dipole moment: 36 -> 43 1.024704e-03 -2.667460e-04 -4.323349e-05 1.059736e-03 2.604539e-03 -6.780008e-04 -1.098886e-04 2.693582e-03 > Transition dipole moment: 36 -> 44 -1.184162e-04 -2.830106e-05 -3.334648e-07 1.217516e-04 -3.009840e-04 -7.193412e-05 -8.475833e-07 3.094618e-04 > Transition dipole moment: 36 -> 45 -2.934438e-05 4.640291e-05 4.819380e-06 5.511397e-05 -7.458599e-05 1.179445e-04 1.224965e-05 1.400858e-04 > Transition dipole moment: 36 -> 46 -5.143761e-03 1.202671e-03 1.992487e-04 5.286246e-03 -1.307414e-02 3.056884e-03 5.064397e-04 1.343630e-02 > Transition dipole moment: 36 -> 47 1.352781e-03 -2.633886e-04 -2.116944e-05 1.378346e-03 3.438427e-03 -6.694671e-04 -5.380736e-05 3.503407e-03 > Transition dipole moment: 36 -> 48 -2.106180e-03 -6.611637e-04 -2.433370e-05 2.207651e-03 -5.353375e-03 -1.680511e-03 -6.185012e-05 5.611290e-03 > Transition dipole moment: 36 -> 49 -5.310384e-04 1.985647e-04 2.485042e-05 5.674921e-04 -1.349765e-03 5.047011e-04 6.316349e-05 1.442421e-03 > Transition dipole moment: 37 -> 38 -1.578650e-02 6.924830e-02 5.317965e-03 7.122374e-02 -4.012528e-02 1.760117e-01 1.351692e-02 1.810327e-01 > Transition dipole moment: 37 -> 39 9.011852e-02 -1.071713e-01 -9.855401e-03 1.403715e-01 2.290585e-01 -2.724023e-01 -2.504994e-02 3.567889e-01 > Transition dipole moment: 37 -> 40 -1.280831e-02 7.062405e-03 7.035787e-04 1.464327e-02 -3.255549e-02 1.795085e-02 1.788319e-03 3.721949e-02 > Transition dipole moment: 37 -> 41 1.549514e-02 -2.808112e-02 -2.381354e-03 3.216084e-02 3.938473e-02 -7.137510e-02 -6.052800e-03 8.174471e-02 > Transition dipole moment: 37 -> 42 6.839906e-02 -8.805005e-02 -7.837777e-03 1.117706e-01 1.738531e-01 -2.238009e-01 -1.992165e-02 2.840927e-01 > Transition dipole moment: 37 -> 43 -2.311436e-03 2.789443e-03 2.652853e-04 3.632369e-03 -5.875086e-03 7.090059e-03 6.742882e-04 9.232564e-03 > Transition dipole moment: 37 -> 44 2.569426e-05 -7.061851e-05 -6.627233e-06 7.543931e-05 6.530831e-05 -1.794944e-04 -1.684475e-05 1.917476e-04 > Transition dipole moment: 37 -> 45 2.194024e-04 -2.437097e-04 -2.354217e-05 3.287645e-04 5.576655e-04 -6.194483e-04 -5.983825e-05 8.356361e-04 > Transition dipole moment: 37 -> 46 1.151577e-02 -1.201346e-02 -1.170989e-03 1.668254e-02 2.927017e-02 -3.053517e-02 -2.976357e-03 4.240281e-02 > Transition dipole moment: 37 -> 47 -3.041828e-03 3.345610e-03 2.510361e-04 4.528669e-03 -7.731557e-03 8.503695e-03 6.380703e-04 1.151073e-02 > Transition dipole moment: 37 -> 48 -2.111839e-04 -4.071968e-04 -3.277858e-05 4.598721e-04 -5.367761e-04 -1.034991e-03 -8.331485e-05 1.168878e-03 > Transition dipole moment: 37 -> 49 1.551815e-03 -1.292581e-03 -1.257549e-04 2.023538e-03 3.944320e-03 -3.285413e-03 -3.196372e-04 5.143323e-03 > Transition dipole moment: 38 -> 39 -7.430217e-02 7.640104e-02 7.270657e-03 1.068213e-01 -1.888573e-01 1.941921e-01 1.848017e-02 2.715128e-01 > Transition dipole moment: 38 -> 40 7.046576e-03 -4.553850e-03 -4.444007e-04 8.401742e-03 1.791061e-02 -1.157473e-02 -1.129554e-03 2.135510e-02 > Transition dipole moment: 38 -> 41 -3.198764e-03 1.367374e-02 1.140333e-03 1.408913e-02 -8.130449e-03 3.475519e-02 2.898437e-03 3.581101e-02 > Transition dipole moment: 38 -> 42 -5.795297e-02 6.240097e-02 5.754696e-03 8.535540e-02 -1.473018e-01 1.586075e-01 1.462698e-02 2.169518e-01 > Transition dipole moment: 38 -> 43 1.811146e-03 -1.898481e-03 -1.884495e-04 2.630588e-03 4.603476e-03 -4.825459e-03 -4.789910e-04 6.686290e-03 > Transition dipole moment: 38 -> 44 -3.537514e-05 5.021702e-05 5.030364e-06 6.163160e-05 -8.991466e-05 1.276390e-04 1.278591e-05 1.566519e-04 > Transition dipole moment: 38 -> 45 -1.241188e-04 1.480183e-04 1.497516e-05 1.937502e-04 -3.154787e-04 3.762250e-04 3.806307e-05 4.924641e-04 > Transition dipole moment: 38 -> 46 -8.979304e-03 8.155764e-03 8.327193e-04 1.215886e-02 -2.282312e-02 2.072989e-02 2.116562e-03 3.090474e-02 > Transition dipole moment: 38 -> 47 2.302714e-03 -2.210443e-03 -1.656414e-04 3.196245e-03 5.852915e-03 -5.618387e-03 -4.210185e-04 8.124047e-03 > Transition dipole moment: 38 -> 48 -5.779687e-05 2.821262e-04 2.522038e-05 2.890878e-04 -1.469050e-04 7.170935e-04 6.410382e-05 7.347881e-04 > Transition dipole moment: 38 -> 49 -2.044116e-03 1.312123e-03 1.307289e-04 2.432523e-03 -5.195626e-03 3.335085e-03 3.322798e-04 6.182858e-03 > Transition dipole moment: 39 -> 40 1.038919e-02 -7.613101e-04 1.741766e-05 1.041706e-02 2.640669e-02 -1.935058e-03 4.427129e-05 2.647753e-02 > Transition dipole moment: 39 -> 41 -4.095799e-02 1.238752e-03 -4.335403e-04 4.097901e-02 -1.041048e-01 3.148594e-03 -1.101950e-03 1.041583e-01 > Transition dipole moment: 39 -> 42 -1.235513e-01 3.855001e-03 -1.590331e-03 1.236217e-01 -3.140363e-01 9.798436e-03 -4.042218e-03 3.142151e-01 > Transition dipole moment: 39 -> 43 1.038091e-03 2.854244e-04 1.465484e-04 1.086543e-03 2.638563e-03 7.254766e-04 3.724890e-04 2.761717e-03 > Transition dipole moment: 39 -> 44 -1.038637e-04 -9.389881e-06 -6.731059e-06 1.045042e-04 -2.639951e-04 -2.386670e-05 -1.710865e-05 2.656233e-04 > Transition dipole moment: 39 -> 45 -4.362658e-04 -3.993303e-05 -2.314648e-05 4.387007e-04 -1.108877e-03 -1.014997e-04 -5.883249e-05 1.115066e-03 > Transition dipole moment: 39 -> 46 -4.258477e-03 -2.402507e-03 -9.667937e-04 4.984111e-03 -1.082397e-02 -6.106566e-03 -2.457345e-03 1.266835e-02 > Transition dipole moment: 39 -> 47 5.669472e-03 -5.519988e-04 -1.176512e-04 5.697495e-03 1.441036e-02 -1.403041e-03 -2.990395e-04 1.448159e-02 > Transition dipole moment: 39 -> 48 -5.738024e-04 1.390033e-04 -1.382045e-05 5.905609e-04 -1.458461e-03 3.533112e-04 -3.512810e-05 1.501056e-03 > Transition dipole moment: 39 -> 49 -1.479172e-03 -4.393622e-04 -8.857802e-05 1.545586e-03 -3.759682e-03 -1.116748e-03 -2.251429e-04 3.928489e-03 > Transition dipole moment: 40 -> 41 1.039984e-02 1.814419e-03 1.048381e-03 1.060886e-02 2.643376e-02 4.611793e-03 2.664720e-03 2.696504e-02 > Transition dipole moment: 40 -> 42 2.473558e-02 5.132933e-03 2.226038e-03 2.536043e-02 6.287159e-02 1.304662e-02 5.658026e-03 6.445979e-02 > Transition dipole moment: 40 -> 43 -1.562242e-03 -6.665699e-04 -2.422023e-04 1.715686e-03 -3.970824e-03 -1.694252e-03 -6.156169e-04 4.360839e-03 > Transition dipole moment: 40 -> 44 1.129474e-04 -6.257321e-05 9.787171e-07 1.291258e-04 2.870837e-04 -1.590453e-04 2.487651e-06 3.282052e-04 > Transition dipole moment: 40 -> 45 4.121528e-05 8.503380e-05 1.278762e-05 9.535706e-05 1.047588e-04 2.161344e-04 3.250288e-05 2.423735e-04 > Transition dipole moment: 40 -> 46 1.528965e-03 8.939322e-04 2.431537e-04 1.787728e-03 3.886241e-03 2.272149e-03 6.180352e-04 4.543952e-03 > Transition dipole moment: 40 -> 47 1.229720e-03 5.842912e-04 2.649074e-04 1.387005e-03 3.125636e-03 1.485120e-03 6.733277e-04 3.525415e-03 > Transition dipole moment: 40 -> 48 6.734722e-04 -2.255067e-03 -1.061759e-04 2.355878e-03 1.711796e-03 -5.731809e-03 -2.698722e-04 5.988047e-03 > Transition dipole moment: 40 -> 49 1.855946e-04 1.373218e-04 1.547439e-05 2.313916e-04 4.717345e-04 3.490373e-04 3.933198e-05 5.881390e-04 > Transition dipole moment: 41 -> 42 -8.561472e-02 -2.030576e-02 -6.807959e-03 8.825278e-02 -2.176110e-01 -5.161210e-02 -1.730411e-02 2.243162e-01 > Transition dipole moment: 41 -> 43 4.591050e-03 1.885550e-03 6.841981e-04 5.010106e-03 1.166929e-02 4.792591e-03 1.739058e-03 1.273442e-02 > Transition dipole moment: 41 -> 44 7.685341e-05 1.293732e-04 -5.056878e-06 1.505637e-04 1.953419e-04 3.288339e-04 -1.285331e-05 3.826949e-04 > Transition dipole moment: 41 -> 45 -4.300552e-04 -1.266149e-04 -2.866885e-05 4.492223e-04 -1.093092e-03 -3.218229e-04 -7.286896e-05 1.141810e-03 > Transition dipole moment: 41 -> 46 -4.327655e-03 -1.532485e-03 -6.790933e-04 4.640935e-03 -1.099980e-02 -3.895190e-03 -1.726083e-03 1.179608e-02 > Transition dipole moment: 41 -> 47 -2.781718e-03 -2.325562e-03 -8.002099e-04 3.713022e-03 -7.070424e-03 -5.910991e-03 -2.033931e-03 9.437562e-03 > Transition dipole moment: 41 -> 48 2.412268e-03 2.145165e-03 9.834940e-05 3.229619e-03 6.131374e-03 5.452467e-03 2.499793e-04 8.208875e-03 > Transition dipole moment: 41 -> 49 -1.458780e-03 -2.244885e-03 -2.376958e-04 2.687758e-03 -3.707849e-03 -5.705929e-03 -6.041625e-04 6.831601e-03 > Transition dipole moment: 42 -> 43 1.135346e-02 1.961352e-03 1.220702e-03 1.158611e-02 2.885762e-02 4.985260e-03 3.102715e-03 2.944897e-02 > Transition dipole moment: 42 -> 44 -1.652640e-04 2.097446e-04 -9.240000e-06 2.671898e-04 -4.200592e-04 5.331178e-04 -2.348574e-05 6.791288e-04 > Transition dipole moment: 42 -> 45 -1.837519e-03 5.235824e-04 9.790273e-06 1.910683e-03 -4.670508e-03 1.330814e-03 2.488440e-05 4.856473e-03 > Transition dipole moment: 42 -> 46 -1.092378e-02 -4.065676e-03 -1.650328e-03 1.177209e-02 -2.776548e-02 -1.033392e-02 -4.194716e-03 2.992169e-02 > Transition dipole moment: 42 -> 47 -2.929216e-03 -4.883671e-03 -1.654115e-03 5.930147e-03 -7.445325e-03 -1.241306e-02 -4.204341e-03 1.507293e-02 > Transition dipole moment: 42 -> 48 2.254292e-03 2.640058e-03 1.228482e-04 3.473735e-03 5.729841e-03 6.710360e-03 3.122491e-04 8.829355e-03 > Transition dipole moment: 42 -> 49 9.129301e-03 -1.131963e-02 -1.181964e-03 1.459024e-02 2.320437e-02 -2.877164e-02 -3.004254e-03 3.708471e-02 > Transition dipole moment: 43 -> 44 1.153280e-04 -8.605373e-06 2.350646e-06 1.156724e-04 2.931345e-04 -2.187268e-05 5.974748e-06 2.940101e-04 > Transition dipole moment: 43 -> 45 1.552490e-04 -7.261034e-06 4.068693e-06 1.554719e-04 3.946036e-04 -1.845571e-05 1.034159e-05 3.951703e-04 > Transition dipole moment: 43 -> 46 3.771365e-03 4.458201e-04 1.967924e-04 3.802719e-03 9.585855e-03 1.133162e-03 5.001965e-04 9.665550e-03 > Transition dipole moment: 43 -> 47 5.585025e-03 3.718713e-04 1.856975e-04 5.600471e-03 1.419572e-02 9.452028e-04 4.719961e-04 1.423498e-02 > Transition dipole moment: 43 -> 48 -5.672631e-04 -1.478085e-04 -8.835544e-06 5.862703e-04 -1.441839e-03 -3.756919e-04 -2.245772e-05 1.490151e-03 > Transition dipole moment: 43 -> 49 -1.293597e-03 4.816715e-04 4.610836e-05 1.381133e-03 -3.287997e-03 1.224287e-03 1.171958e-04 3.510489e-03 > Transition dipole moment: 44 -> 45 -1.549461e-02 3.682427e-04 -2.872103e-05 1.549901e-02 -3.938338e-02 9.359797e-04 -7.300158e-05 3.939457e-02 > Transition dipole moment: 44 -> 46 2.267332e-04 -2.634497e-06 -2.950235e-06 2.267677e-04 5.762985e-04 -6.696225e-06 -7.498751e-06 5.763862e-04 > Transition dipole moment: 44 -> 47 -1.911249e-04 -1.309814e-05 -3.771378e-06 1.916103e-04 -4.857912e-04 -3.329216e-05 -9.585889e-06 4.870250e-04 > Transition dipole moment: 44 -> 48 -1.032785e-03 -1.578138e-04 -9.430934e-06 1.044815e-03 -2.625077e-03 -4.011226e-04 -2.397105e-05 2.655655e-03 > Transition dipole moment: 44 -> 49 8.810433e-05 -2.916791e-05 -2.715134e-06 9.284671e-05 2.239389e-04 -7.413744e-05 -6.901183e-06 2.359928e-04 > Transition dipole moment: 45 -> 46 1.184400e-03 -5.832513e-06 -1.273778e-05 1.184483e-03 3.010445e-03 -1.482477e-05 -3.237622e-05 3.010656e-03 > Transition dipole moment: 45 -> 47 -3.656722e-04 -3.183952e-05 -7.208277e-06 3.671265e-04 -9.294463e-04 -8.092801e-05 -1.832162e-05 9.331427e-04 > Transition dipole moment: 45 -> 48 8.390568e-04 1.558357e-04 4.503537e-06 8.534174e-04 2.132670e-03 3.960950e-04 1.144685e-05 2.169171e-03 > Transition dipole moment: 45 -> 49 9.759345e-04 -1.988375e-04 -2.407526e-05 9.962751e-04 2.480579e-03 -5.053946e-04 -6.119321e-05 2.532279e-03 > Transition dipole moment: 46 -> 47 4.668488e-02 -7.901189e-04 3.070404e-04 4.669258e-02 1.186612e-01 -2.008282e-03 7.804191e-04 1.186807e-01 > Transition dipole moment: 46 -> 48 -4.043337e-03 2.246908e-04 -4.095711e-05 4.049783e-03 -1.027714e-02 5.711070e-04 -1.041026e-04 1.029352e-02 > Transition dipole moment: 46 -> 49 -7.938643e-03 -5.900162e-04 -1.652401e-04 7.962253e-03 -2.017802e-02 -1.499672e-03 -4.199985e-04 2.023803e-02 > Transition dipole moment: 47 -> 48 1.028413e-02 2.106483e-03 9.050063e-04 1.053658e-02 2.613965e-02 5.354147e-03 2.300297e-03 2.678133e-02 > Transition dipole moment: 47 -> 49 1.580829e-02 3.689656e-03 1.413361e-03 1.629457e-02 4.018067e-02 9.378172e-03 3.592405e-03 4.141668e-02 > Transition dipole moment: 48 -> 49 -5.487671e-03 -3.022312e-03 -1.675600e-04 6.267135e-03 -1.394827e-02 -7.681952e-03 -4.258951e-04 1.592947e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 > Ef and Eb: 6 4.535337e-01 1.234138e+01 -1.773885e-01 -4.827027e+00 > Ef and Eb: 7 3.558447e-02 9.683103e-01 2.413879e-01 6.568552e+00 > Ef and Eb: 8 1.178863e-02 3.207876e-01 2.731042e-01 7.431603e+00 > Ef and Eb: 9 6.144065e-01 1.671898e+01 -1.958767e-01 -5.330118e+00 > Ef and Eb: 10 6.883773e-03 1.873185e-01 4.207986e-01 1.145060e+01 > Ef and Eb: 11 1.980138e-03 5.388273e-02 4.404964e-01 1.198661e+01 > Ef and Eb: 12 3.799479e-01 1.033899e+01 6.693757e-02 1.821479e+00 > Ef and Eb: 13 3.636720e-01 9.896099e+00 9.074977e-02 2.469447e+00 > Ef and Eb: 14 6.515867e-01 1.773072e+01 -1.967953e-01 -5.355116e+00 > Ef and Eb: 15 1.201959e-04 3.270722e-03 5.484828e-01 1.492509e+01 > Ef and Eb: 16 5.323519e-01 1.448615e+01 1.641983e-02 4.468098e-01 > Ef and Eb: 17 2.151916e-01 5.855707e+00 3.734419e-01 1.016195e+01 > Ef and Eb: 18 5.489413e-01 1.493757e+01 7.293250e-02 1.984610e+00 > Ef and Eb: 19 2.299580e-04 6.257527e-03 6.928132e-01 1.885256e+01 > Ef and Eb: 20 2.475840e-04 6.737158e-03 6.972273e-01 1.897267e+01 > Ef and Eb: 21 8.930744e-01 2.430199e+01 -1.061556e-01 -2.888665e+00 > Ef and Eb: 22 1.114904e-04 3.033832e-03 7.880776e-01 2.144485e+01 > Ef and Eb: 23 1.044137e-04 2.841265e-03 7.888751e-01 2.146656e+01 > Ef and Eb: 24 2.000118e-04 5.442641e-03 7.924299e-01 2.156329e+01 > Ef and Eb: 25 3.939430e-03 1.071982e-01 7.894721e-01 2.148280e+01 > Ef and Eb: 26 8.979495e-01 2.443464e+01 -1.030309e-01 -2.803635e+00 > Ef and Eb: 27 6.481843e-03 1.763813e-01 8.054441e-01 2.191742e+01 > Ef and Eb: 28 1.195620e-03 3.253474e-02 9.126567e-01 2.483485e+01 > Ef and Eb: 29 3.662591e-03 9.966496e-02 9.104641e-01 2.477519e+01 > Ef and Eb: 30 5.715931e-01 1.555396e+01 3.547089e-01 9.652198e+00 > Ef and Eb: 31 9.627552e-01 2.619811e+01 -2.001454e-03 -5.446278e-02 > Ef and Eb: 32 9.611465e-01 2.615434e+01 4.580531e-03 1.246436e-01 > Ef and Eb: 33 1.119043e+00 3.045096e+01 -2.592389e-03 -7.054307e-02 > Ef and Eb: 34 1.106031e+00 3.009686e+01 1.444752e-02 3.931400e-01 > Ef and Eb: 35 9.706837e-01 2.641386e+01 1.588882e-01 4.323603e+00 > Ef and Eb: 36 1.137283e+00 3.094730e+01 2.997648e-03 8.157081e-02 > Ef and Eb: 37 1.115764e+00 3.036174e+01 2.937726e-02 7.994024e-01 > Ef and Eb: 38 1.129241e+00 3.072847e+01 1.852546e-02 5.041075e-01 > Ef and Eb: 39 4.202970e-01 1.143695e+01 7.623450e-01 2.074463e+01 > Ef and Eb: 40 3.953308e-02 1.075758e+00 1.175455e+00 3.198601e+01 > Ef and Eb: 41 1.920134e-01 5.224992e+00 1.031038e+00 2.805619e+01 > Ef and Eb: 42 1.100678e+00 2.995120e+01 1.368099e-01 3.722816e+00 > Ef and Eb: 43 1.314709e+00 3.577533e+01 -6.099057e-03 -1.659651e-01 > Ef and Eb: 44 1.408421e+00 3.832538e+01 -2.443251e-03 -6.648477e-02 > Ef and Eb: 45 1.411072e+00 3.839753e+01 -4.500337e-03 -1.224614e-01 > Ef and Eb: 46 1.539882e+00 4.190265e+01 6.287946e-02 1.711051e+00 > Ef and Eb: 47 1.732156e+00 4.713474e+01 -1.091699e-02 -2.970687e-01 > Ef and Eb: 48 1.756772e+00 4.780457e+01 -2.104165e-02 -5.725770e-01 > Ef and Eb: 49 1.766941e+00 4.808130e+01 -2.110705e-02 -5.743567e-01 >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) < Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) < Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) < Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) < Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 < Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 < Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 < Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 < Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 < Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 < Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 < Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 < Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 < Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 < Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 < Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 < Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56331dd6118f] > ../src/molds(+0x2a302) [0x56331dd61302] > ../src/molds(+0x1edc5) [0x56331dd55dc5] > ../src/molds(+0xf2e3f) [0x56331de29e3f] > ../src/molds(+0xf3628) [0x56331de2a628] > ../src/molds(+0x29292) [0x56331dd60292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0f3a665d0a] > ../src/molds(+0x2939a) [0x56331dd6039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) < Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) < Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) < Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) < Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 < Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 < Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 < Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 < Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 < Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 < Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 < Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 < Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 < Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 < Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 < Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 < Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563f798c418f] > ../src/molds(+0x2a302) [0x563f798c4302] > ../src/molds(+0x1edc5) [0x563f798b8dc5] > ../src/molds(+0xf2e3f) [0x563f7998ce3f] > ../src/molds(+0xf3628) [0x563f7998d628] > ../src/molds(+0x29292) [0x563f798c3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7894b41d0a] > ../src/molds(+0x2939a) [0x563f798c339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) < Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) < Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) < Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) < Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 < Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 < Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 < Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 < Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 < Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 < Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 < Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 < Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 < Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 < Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 < Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 < Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56381938418f] > ../src/molds(+0x2a302) [0x563819384302] > ../src/molds(+0x1edc5) [0x563819378dc5] > ../src/molds(+0xf2e3f) [0x56381944ce3f] > ../src/molds(+0xf3628) [0x56381944d628] > ../src/molds(+0x29292) [0x563819383292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7efd6da35d0a] > ../src/molds(+0x2939a) [0x56381938339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> H2O <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.497693e+00 -4.075463e+01 < Energy of MO: 1 occ -7.599206e-01 -2.067866e+01 < Energy of MO: 2 occ -5.640827e-01 -1.534959e+01 < Energy of MO: 3 occ -5.072245e-01 -1.380239e+01 < Energy of MO: 4 unocc 2.129374e-01 5.794368e+00 < Energy of MO: 5 unocc 2.810235e-01 7.647101e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.045092e+01 -2.843863e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 6.926433e+00 1.884793e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4) < Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5) < Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4) < Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5) < Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4) < Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5) < Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4) < Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01 < Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01 < Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01 < Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01 < Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01 < Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01 < Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00 < Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00 < Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00 < Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00 < Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00 < Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00 < Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00 < Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00 < Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01 < Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02 < Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00 < Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00 < Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00 < Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00 < Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00 < Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556a95d0618f] > ../src/molds(+0x2a302) [0x556a95d06302] > ../src/molds(+0x1edc5) [0x556a95cfadc5] > ../src/molds(+0xf2e3f) [0x556a95dcee3f] > ../src/molds(+0xf3628) [0x556a95dcf628] > ../src/molds(+0x29292) [0x556a95d05292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0a4a8cbd0a] > ../src/molds(+0x2939a) [0x556a95d0539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.497693e+00 -4.075463e+01 < Energy of MO: 1 occ -7.599206e-01 -2.067866e+01 < Energy of MO: 2 occ -5.640827e-01 -1.534959e+01 < Energy of MO: 3 occ -5.072245e-01 -1.380239e+01 < Energy of MO: 4 unocc 2.129374e-01 5.794368e+00 < Energy of MO: 5 unocc 2.810235e-01 7.647101e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.045092e+01 -2.843863e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 6.926433e+00 1.884793e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4) < Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5) < Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4) < Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5) < Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4) < Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5) < Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4) < Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01 < Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01 < Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01 < Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01 < Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01 < Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01 < Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00 < Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00 < Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00 < Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00 < Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00 < Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00 < Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00 < Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00 < Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01 < Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02 < Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00 < Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00 < Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00 < Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00 < Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00 < Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561606fc218f] > ../src/molds(+0x2a302) [0x561606fc2302] > ../src/molds(+0x1edc5) [0x561606fb6dc5] > ../src/molds(+0xf2e3f) [0x56160708ae3f] > ../src/molds(+0xf3628) [0x56160708b628] > ../src/molds(+0x29292) [0x561606fc1292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7678450d0a] > ../src/molds(+0x2939a) [0x561606fc139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.497693e+00 -4.075463e+01 < Energy of MO: 1 occ -7.599206e-01 -2.067866e+01 < Energy of MO: 2 occ -5.640827e-01 -1.534959e+01 < Energy of MO: 3 occ -5.072245e-01 -1.380239e+01 < Energy of MO: 4 unocc 2.129374e-01 5.794368e+00 < Energy of MO: 5 unocc 2.810235e-01 7.647101e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.045092e+01 -2.843863e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 6.926433e+00 1.884793e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4) < Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5) < Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4) < Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5) < Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4) < Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5) < Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4) < Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01 < Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01 < Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01 < Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01 < Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01 < Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01 < Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00 < Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00 < Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00 < Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00 < Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00 < Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00 < Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00 < Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00 < Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01 < Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02 < Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00 < Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00 < Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00 < Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00 < Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00 < Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55dd3c36118f] > ../src/molds(+0x2a302) [0x55dd3c361302] > ../src/molds(+0x1edc5) [0x55dd3c355dc5] > ../src/molds(+0xf2e3f) [0x55dd3c429e3f] > ../src/molds(+0xf3628) [0x55dd3c42a628] > ../src/molds(+0x29292) [0x55dd3c360292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2b4f29cd0a] > ../src/molds(+0x2939a) [0x55dd3c36039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C4H4S(Thiophene) <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.678844e+01 2.089536e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x560e81bab18f] > ../src/molds(+0x2a302) [0x560e81bab302] > ../src/molds(+0x1edc5) [0x560e81b9fdc5] > ../src/molds(+0xf2e3f) [0x560e81c73e3f] > ../src/molds(+0xf3628) [0x560e81c74628] > ../src/molds(+0x29292) [0x560e81baa292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f80baa37d0a] > ../src/molds(+0x2939a) [0x560e81baa39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.678844e+01 2.089536e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56483694f18f] > ../src/molds(+0x2a302) [0x56483694f302] > ../src/molds(+0x1edc5) [0x564836943dc5] > ../src/molds(+0xf2e3f) [0x564836a17e3f] > ../src/molds(+0xf3628) [0x564836a18628] > ../src/molds(+0x29292) [0x56483694e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f57745ecd0a] > ../src/molds(+0x2939a) [0x56483694e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.678844e+01 2.089536e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564d9632c18f] > ../src/molds(+0x2a302) [0x564d9632c302] > ../src/molds(+0x1edc5) [0x564d96320dc5] > ../src/molds(+0xf2e3f) [0x564d963f4e3f] > ../src/molds(+0xf3628) [0x564d963f5628] > ../src/molds(+0x29292) [0x564d9632b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1e22337d0a] > ../src/molds(+0x2939a) [0x564d9632b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of ZINDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- ------------------------------------------------ >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55854ed5418f] > ../src/molds(+0x2a302) [0x55854ed54302] > ../src/molds(+0x1edc5) [0x55854ed48dc5] > ../src/molds(+0xf2e3f) [0x55854ee1ce3f] > ../src/molds(+0xf3628) [0x55854ee1d628] > ../src/molds(+0x29292) [0x55854ed53292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f46a9006d0a] > ../src/molds(+0x2939a) [0x55854ed5339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d9207b418f] > ../src/molds(+0x2a302) [0x55d9207b4302] > ../src/molds(+0x1edc5) [0x55d9207a8dc5] > ../src/molds(+0xf2e3f) [0x55d92087ce3f] > ../src/molds(+0xf3628) [0x55d92087d628] > ../src/molds(+0x29292) [0x55d9207b3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9e6f8ffd0a] > ../src/molds(+0x2939a) [0x55d9207b339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564931afb18f] > ../src/molds(+0x2a302) [0x564931afb302] > ../src/molds(+0x1edc5) [0x564931aefdc5] > ../src/molds(+0xf2e3f) [0x564931bc3e3f] > ../src/molds(+0xf3628) [0x564931bc4628] > ../src/molds(+0x29292) [0x564931afa292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb2e0530d0a] > ../src/molds(+0x2939a) [0x564931afa39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=9 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for ZINDO/S-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=9 > > Davidson iter=10 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for ZINDO/S-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=9 > > Davidson iter=10 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for ZINDO/S-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x559994fe318f] > ../src/molds(+0x2a302) [0x559994fe3302] > ../src/molds(+0x1edc5) [0x559994fd7dc5] > ../src/molds(+0xf2e3f) [0x5599950abe3f] > ../src/molds(+0xf3628) [0x5599950ac628] > ../src/molds(+0x29292) [0x559994fe2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ffba07bed0a] > ../src/molds(+0x2939a) [0x559994fe239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c2db7af18f] > ../src/molds(+0x2a302) [0x55c2db7af302] > ../src/molds(+0x1edc5) [0x55c2db7a3dc5] > ../src/molds(+0xf2e3f) [0x55c2db877e3f] > ../src/molds(+0xf3628) [0x55c2db878628] > ../src/molds(+0x29292) [0x55c2db7ae292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2bccfb3d0a] > ../src/molds(+0x2939a) [0x55c2db7ae39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55aaadd0a18f] > ../src/molds(+0x2a302) [0x55aaadd0a302] > ../src/molds(+0x1edc5) [0x55aaadcfedc5] > ../src/molds(+0xf2e3f) [0x55aaaddd2e3f] > ../src/molds(+0xf3628) [0x55aaaddd3628] > ../src/molds(+0x29292) [0x55aaadd09292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f853b5d9d0a] > ../src/molds(+0x2939a) [0x55aaadd0939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of ZINDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): 1.260638e+01 3.430399e+02 > Total: 1.260638e+01 3.430399e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -3.404399e+00 -9.263915e+01 > Energy of MO: 1 occ -2.917667e+00 -7.939440e+01 > Energy of MO: 2 occ -2.787614e+00 -7.585546e+01 > Energy of MO: 3 occ -2.783171e+00 -7.573453e+01 > Energy of MO: 4 occ -2.560720e+00 -6.968130e+01 > Energy of MO: 5 occ -2.295231e+00 -6.245692e+01 > Energy of MO: 6 occ -2.288513e+00 -6.227410e+01 > Energy of MO: 7 unocc -2.089225e+00 -5.685116e+01 > Energy of MO: 8 unocc -1.994535e+00 -5.427449e+01 > Energy of MO: 9 unocc -1.993711e+00 -5.425208e+01 > Energy of MO: 10 unocc -1.819099e+00 -4.950059e+01 > Energy of MO: 11 unocc -1.663187e+00 -4.525799e+01 > Energy of MO: 12 unocc -1.643524e+00 -4.472291e+01 > Energy of MO: 13 unocc -1.633373e+00 -4.444671e+01 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): 1.259629e+01 3.427653e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380396e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 > Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 > Atom coordinates: 4 H -6.998278e-01 -9.847244e-01 1.704713e+00 -3.703329e-01 -5.210937e-01 9.020954e-01 > Atom coordinates: 5 H 3.500179e+00 9.833086e-01 -1.703184e+00 1.852215e+00 5.203445e-01 -9.012859e-01 > Atom coordinates: 6 H 3.458773e+00 9.908732e-01 1.720768e+00 1.830304e+00 5.243475e-01 9.105912e-01 > Atom coordinates: 7 H 3.515508e+00 -1.966820e+00 -1.551884e-06 1.860327e+00 -1.040796e+00 -8.212215e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 > Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 > Atom momenta: 5 H 1.267776e-02 1.387333e-02 -2.359403e-02 1.056358e+00 1.155977e+00 -1.965942e+00 > Atom momenta: 6 H 1.222659e-02 1.399440e-02 2.380841e-02 1.018765e+00 1.166065e+00 1.983804e+00 > Atom momenta: 7 H 1.316475e-02 -2.804430e-02 -3.306213e-05 1.096935e+00 -2.336755e+00 -2.754859e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -3.401816e+00 -9.256887e+01 > Energy of MO: 1 occ -2.915990e+00 -7.934876e+01 > Energy of MO: 2 occ -2.786233e+00 -7.581785e+01 > Energy of MO: 3 occ -2.781797e+00 -7.569716e+01 > Energy of MO: 4 occ -2.559412e+00 -6.964570e+01 > Energy of MO: 5 occ -2.293837e+00 -6.241897e+01 > Energy of MO: 6 occ -2.287126e+00 -6.223636e+01 > Energy of MO: 7 unocc -2.088085e+00 -5.682015e+01 > Energy of MO: 8 unocc -1.993688e+00 -5.425143e+01 > Energy of MO: 9 unocc -1.992860e+00 -5.422891e+01 > Energy of MO: 10 unocc -1.818222e+00 -4.947675e+01 > Energy of MO: 11 unocc -1.662347e+00 -4.523513e+01 > Energy of MO: 12 unocc -1.642965e+00 -4.470771e+01 > Energy of MO: 13 unocc -1.632819e+00 -4.443162e+01 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): 1.256608e+01 3.419430e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389355e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795793e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 3.863354e-02 1.051280e+00 > Core repulsion: 2.666870e+01 7.256981e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 > Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 > Atom coordinates: 4 H -7.017139e-01 -9.863883e-01 1.707520e+00 -3.713310e-01 -5.219742e-01 9.035806e-01 > Atom coordinates: 5 H 3.501962e+00 9.852600e-01 -1.706502e+00 1.853158e+00 5.213772e-01 -9.030421e-01 > Atom coordinates: 6 H 3.460492e+00 9.928417e-01 1.724117e+00 1.831214e+00 5.253892e-01 9.123634e-01 > Atom coordinates: 7 H 3.517360e+00 -1.970765e+00 -6.201997e-06 1.861307e+00 -1.042884e+00 -3.281955e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 > Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 > Atom momenta: 5 H 2.532737e-02 2.771222e-02 -4.712964e-02 2.110370e+00 2.309084e+00 -3.927016e+00 > Atom momenta: 6 H 2.442626e-02 2.795398e-02 4.755780e-02 2.035286e+00 2.329229e+00 3.962691e+00 > Atom momenta: 7 H 2.629887e-02 -5.601642e-02 -6.600669e-05 2.191318e+00 -4.667495e+00 -5.499921e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -3.397522e+00 -9.245202e+01 > Energy of MO: 1 occ -2.913193e+00 -7.927265e+01 > Energy of MO: 2 occ -2.783923e+00 -7.575501e+01 > Energy of MO: 3 occ -2.779502e+00 -7.563470e+01 > Energy of MO: 4 occ -2.557220e+00 -6.958605e+01 > Energy of MO: 5 occ -2.291499e+00 -6.235537e+01 > Energy of MO: 6 occ -2.284802e+00 -6.217313e+01 > Energy of MO: 7 unocc -2.086183e+00 -5.676839e+01 > Energy of MO: 8 unocc -1.992272e+00 -5.421291e+01 > Energy of MO: 9 unocc -1.991437e+00 -5.419020e+01 > Energy of MO: 10 unocc -1.816751e+00 -4.943669e+01 > Energy of MO: 11 unocc -1.660937e+00 -4.519675e+01 > Energy of MO: 12 unocc -1.642023e+00 -4.468209e+01 > Energy of MO: 13 unocc -1.631885e+00 -4.440620e+01 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): 1.251604e+01 3.405814e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.661328e+01 7.241899e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 6.910485e+00 -1.584218e-01 8.949657e-04 6.912301e+00 1.756470e+01 -4.026682e-01 2.274776e-03 1.756932e+01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 6.938748e+00 -1.474133e-01 1.492111e-02 6.940330e+00 1.763654e+01 -3.746873e-01 3.792570e-02 1.764056e+01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.826306e-02 -1.100854e-02 -1.402615e-02 3.341738e-02 -7.183754e-02 -2.798091e-02 -3.565092e-02 8.493852e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404159e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796459e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 > Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 > Atom coordinates: 4 H -7.048535e-01 -9.891570e-01 1.712190e+00 -3.729924e-01 -5.234393e-01 9.060519e-01 > Atom coordinates: 5 H 3.504930e+00 9.885070e-01 -1.712024e+00 1.854729e+00 5.230954e-01 -9.059643e-01 > Atom coordinates: 6 H 3.463355e+00 9.961170e-01 1.729689e+00 1.832728e+00 5.271224e-01 9.153121e-01 > Atom coordinates: 7 H 3.520442e+00 -1.977328e+00 -1.393382e-05 1.862937e+00 -1.046357e+00 -7.373460e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 > Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 > Atom momenta: 5 H 3.792101e-02 4.148271e-02 -7.054922e-02 3.159718e+00 3.456492e+00 -5.878421e+00 > Atom momenta: 6 H 3.657240e-02 4.184439e-02 7.118997e-02 3.047347e+00 3.486629e+00 5.931811e+00 > Atom momenta: 7 H 3.937210e-02 -8.384522e-02 -9.871816e-05 3.280629e+00 -6.986293e+00 -8.225561e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 > Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 > Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 > Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 > Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 > Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 > Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 > Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 > Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 > Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 > Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 > Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 > Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 > Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 1.531239e-01 4.166746e+00 > Core repulsion: 2.653634e+01 7.220963e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): 1.244657e+01 3.386912e+02 > Total: 1.259970e+01 3.428579e+02 > Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.750890e-03 3.777751e-02 -2.553238e-05 -9.265310e-04 1.999099e-02 -1.351115e-05 > Atom coordinates: 1 C 2.824754e+00 -2.840210e-02 3.778530e-03 1.494795e+00 -1.502974e-02 1.999512e-03 > Atom coordinates: 2 H -6.716306e-01 1.985808e+00 1.894915e-03 -3.554116e-01 1.050844e+00 1.002746e-03 > Atom coordinates: 3 H -7.053867e-01 -9.921584e-01 -1.753309e+00 -3.732746e-01 -5.250276e-01 -9.278112e-01 > Atom coordinates: 4 H -7.092410e-01 -9.930239e-01 1.718713e+00 -3.753142e-01 -5.254856e-01 9.095035e-01 > Atom coordinates: 5 H 3.509076e+00 9.930416e-01 -1.719736e+00 1.856923e+00 5.254950e-01 -9.100453e-01 > Atom coordinates: 6 H 3.467353e+00 1.000691e+00 1.737471e+00 1.834844e+00 5.295429e-01 9.194301e-01 > Atom coordinates: 7 H 3.524746e+00 -1.986493e+00 -2.472015e-05 1.865215e+00 -1.051207e+00 -1.308134e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965621e-04 7.459748e-01 2.121220e-03 5.273579e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 > Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 > Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 > Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 > Atom momenta: 7 H 5.235497e-02 -1.114616e-01 -1.310851e-04 4.362409e+00 -9.287390e+00 -1.092250e-02 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -3.383978e+00 -9.208347e+01 > Energy of MO: 1 occ -2.904348e+00 -7.903196e+01 > Energy of MO: 2 occ -2.776580e+00 -7.555518e+01 > Energy of MO: 3 occ -2.772204e+00 -7.543612e+01 > Energy of MO: 4 occ -2.550233e+00 -6.939592e+01 > Energy of MO: 5 occ -2.284051e+00 -6.215268e+01 > Energy of MO: 6 occ -2.277400e+00 -6.197170e+01 > Energy of MO: 7 unocc -2.080165e+00 -5.660462e+01 > Energy of MO: 8 unocc -1.987796e+00 -5.409112e+01 > Energy of MO: 9 unocc -1.986942e+00 -5.406786e+01 > Energy of MO: 10 unocc -1.812083e+00 -4.930967e+01 > Energy of MO: 11 unocc -1.656468e+00 -4.507514e+01 > Energy of MO: 12 unocc -1.639048e+00 -4.460113e+01 > Energy of MO: 13 unocc -1.628933e+00 -4.432589e+01 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): 1.235827e+01 3.362884e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.451963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798595e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 2.376324e-01 6.466358e+00 > Core repulsion: 2.643853e+01 7.194347e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 > Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.736325e-03 3.776843e-02 -3.974474e-05 -1.448001e-03 1.998619e-02 -2.103201e-05 > Atom coordinates: 1 C 2.825813e+00 -2.843385e-02 3.778037e-03 1.495356e+00 -1.504655e-02 1.999251e-03 > Atom coordinates: 2 H -6.773597e-01 1.996111e+00 1.897824e-03 -3.584433e-01 1.056296e+00 1.004285e-03 > Atom coordinates: 3 H -7.108669e-01 -9.969480e-01 -1.761573e+00 -3.761745e-01 -5.275622e-01 -9.321841e-01 > Atom coordinates: 4 H -7.148685e-01 -9.979799e-01 1.727073e+00 -3.782921e-01 -5.281082e-01 9.139275e-01 > Atom coordinates: 5 H 3.514390e+00 9.988528e-01 -1.729619e+00 1.859735e+00 5.285701e-01 -9.152751e-01 > Atom coordinates: 6 H 3.472479e+00 1.006553e+00 1.747444e+00 1.837557e+00 5.326448e-01 9.247075e-01 > Atom coordinates: 7 H 3.530263e+00 -1.998237e+00 -3.852357e-05 1.868135e+00 -1.057421e+00 -2.038579e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965642e-04 7.459748e-01 2.121223e-03 5.273591e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 > Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 > Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 > Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 > Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 > Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 > Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): 1.260638e+01 3.430399e+02 > Total: 1.260638e+01 3.430399e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -3.404399e+00 -9.263915e+01 > Energy of MO: 1 occ -2.917667e+00 -7.939440e+01 > Energy of MO: 2 occ -2.787614e+00 -7.585546e+01 > Energy of MO: 3 occ -2.783171e+00 -7.573453e+01 > Energy of MO: 4 occ -2.560720e+00 -6.968130e+01 > Energy of MO: 5 occ -2.295231e+00 -6.245692e+01 > Energy of MO: 6 occ -2.288513e+00 -6.227410e+01 > Energy of MO: 7 unocc -2.089225e+00 -5.685116e+01 > Energy of MO: 8 unocc -1.994535e+00 -5.427449e+01 > Energy of MO: 9 unocc -1.993711e+00 -5.425208e+01 > Energy of MO: 10 unocc -1.819099e+00 -4.950059e+01 > Energy of MO: 11 unocc -1.663187e+00 -4.525799e+01 > Energy of MO: 12 unocc -1.643524e+00 -4.472291e+01 > Energy of MO: 13 unocc -1.633373e+00 -4.444671e+01 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): 1.259629e+01 3.427653e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380396e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 > Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 > Atom coordinates: 4 H -6.998278e-01 -9.847244e-01 1.704713e+00 -3.703329e-01 -5.210937e-01 9.020954e-01 > Atom coordinates: 5 H 3.500179e+00 9.833086e-01 -1.703184e+00 1.852215e+00 5.203445e-01 -9.012859e-01 > Atom coordinates: 6 H 3.458773e+00 9.908732e-01 1.720768e+00 1.830304e+00 5.243475e-01 9.105912e-01 > Atom coordinates: 7 H 3.515508e+00 -1.966820e+00 -1.551884e-06 1.860327e+00 -1.040796e+00 -8.212215e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 > Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 > Atom momenta: 5 H 1.267776e-02 1.387333e-02 -2.359403e-02 1.056358e+00 1.155977e+00 -1.965942e+00 > Atom momenta: 6 H 1.222659e-02 1.399440e-02 2.380841e-02 1.018765e+00 1.166065e+00 1.983804e+00 > Atom momenta: 7 H 1.316475e-02 -2.804430e-02 -3.306213e-05 1.096935e+00 -2.336755e+00 -2.754859e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -3.401816e+00 -9.256887e+01 > Energy of MO: 1 occ -2.915990e+00 -7.934876e+01 > Energy of MO: 2 occ -2.786233e+00 -7.581785e+01 > Energy of MO: 3 occ -2.781797e+00 -7.569716e+01 > Energy of MO: 4 occ -2.559412e+00 -6.964570e+01 > Energy of MO: 5 occ -2.293837e+00 -6.241897e+01 > Energy of MO: 6 occ -2.287126e+00 -6.223636e+01 > Energy of MO: 7 unocc -2.088085e+00 -5.682015e+01 > Energy of MO: 8 unocc -1.993688e+00 -5.425143e+01 > Energy of MO: 9 unocc -1.992860e+00 -5.422891e+01 > Energy of MO: 10 unocc -1.818222e+00 -4.947675e+01 > Energy of MO: 11 unocc -1.662347e+00 -4.523513e+01 > Energy of MO: 12 unocc -1.642965e+00 -4.470771e+01 > Energy of MO: 13 unocc -1.632819e+00 -4.443162e+01 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): 1.256608e+01 3.419430e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389355e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795793e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 3.863354e-02 1.051280e+00 > Core repulsion: 2.666870e+01 7.256981e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 > Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 > Atom coordinates: 4 H -7.017139e-01 -9.863883e-01 1.707520e+00 -3.713310e-01 -5.219742e-01 9.035806e-01 > Atom coordinates: 5 H 3.501962e+00 9.852600e-01 -1.706502e+00 1.853158e+00 5.213772e-01 -9.030421e-01 > Atom coordinates: 6 H 3.460492e+00 9.928417e-01 1.724117e+00 1.831214e+00 5.253892e-01 9.123634e-01 > Atom coordinates: 7 H 3.517360e+00 -1.970765e+00 -6.201997e-06 1.861307e+00 -1.042884e+00 -3.281955e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 > Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 > Atom momenta: 5 H 2.532737e-02 2.771222e-02 -4.712964e-02 2.110370e+00 2.309084e+00 -3.927016e+00 > Atom momenta: 6 H 2.442626e-02 2.795398e-02 4.755780e-02 2.035286e+00 2.329229e+00 3.962691e+00 > Atom momenta: 7 H 2.629887e-02 -5.601642e-02 -6.600669e-05 2.191318e+00 -4.667495e+00 -5.499921e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -3.397522e+00 -9.245202e+01 > Energy of MO: 1 occ -2.913193e+00 -7.927265e+01 > Energy of MO: 2 occ -2.783923e+00 -7.575501e+01 > Energy of MO: 3 occ -2.779502e+00 -7.563470e+01 > Energy of MO: 4 occ -2.557220e+00 -6.958605e+01 > Energy of MO: 5 occ -2.291499e+00 -6.235537e+01 > Energy of MO: 6 occ -2.284802e+00 -6.217313e+01 > Energy of MO: 7 unocc -2.086183e+00 -5.676839e+01 > Energy of MO: 8 unocc -1.992272e+00 -5.421291e+01 > Energy of MO: 9 unocc -1.991437e+00 -5.419020e+01 > Energy of MO: 10 unocc -1.816751e+00 -4.943669e+01 > Energy of MO: 11 unocc -1.660937e+00 -4.519675e+01 > Energy of MO: 12 unocc -1.642023e+00 -4.468209e+01 > Energy of MO: 13 unocc -1.631885e+00 -4.440620e+01 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): 1.251604e+01 3.405814e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.661328e+01 7.241899e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 6.910485e+00 -1.584218e-01 8.949657e-04 6.912301e+00 1.756470e+01 -4.026682e-01 2.274776e-03 1.756932e+01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 6.938748e+00 -1.474133e-01 1.492111e-02 6.940330e+00 1.763654e+01 -3.746873e-01 3.792570e-02 1.764056e+01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.826306e-02 -1.100854e-02 -1.402615e-02 3.341738e-02 -7.183754e-02 -2.798091e-02 -3.565092e-02 8.493852e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404159e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796459e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 > Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 > Atom coordinates: 4 H -7.048535e-01 -9.891570e-01 1.712190e+00 -3.729924e-01 -5.234393e-01 9.060519e-01 > Atom coordinates: 5 H 3.504930e+00 9.885070e-01 -1.712024e+00 1.854729e+00 5.230954e-01 -9.059643e-01 > Atom coordinates: 6 H 3.463355e+00 9.961170e-01 1.729689e+00 1.832728e+00 5.271224e-01 9.153121e-01 > Atom coordinates: 7 H 3.520442e+00 -1.977328e+00 -1.393382e-05 1.862937e+00 -1.046357e+00 -7.373460e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 > Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 > Atom momenta: 5 H 3.792101e-02 4.148271e-02 -7.054922e-02 3.159718e+00 3.456492e+00 -5.878421e+00 > Atom momenta: 6 H 3.657240e-02 4.184439e-02 7.118997e-02 3.047347e+00 3.486629e+00 5.931811e+00 > Atom momenta: 7 H 3.937210e-02 -8.384522e-02 -9.871816e-05 3.280629e+00 -6.986293e+00 -8.225561e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 > Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 > Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 > Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 > Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 > Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 > Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 > Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 > Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 > Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 > Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 > Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 > Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 > Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 1.531239e-01 4.166746e+00 > Core repulsion: 2.653634e+01 7.220963e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): 1.244657e+01 3.386912e+02 > Total: 1.259970e+01 3.428579e+02 > Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.750890e-03 3.777751e-02 -2.553238e-05 -9.265310e-04 1.999099e-02 -1.351115e-05 > Atom coordinates: 1 C 2.824754e+00 -2.840210e-02 3.778530e-03 1.494795e+00 -1.502974e-02 1.999512e-03 > Atom coordinates: 2 H -6.716306e-01 1.985808e+00 1.894915e-03 -3.554116e-01 1.050844e+00 1.002746e-03 > Atom coordinates: 3 H -7.053867e-01 -9.921584e-01 -1.753309e+00 -3.732746e-01 -5.250276e-01 -9.278112e-01 > Atom coordinates: 4 H -7.092410e-01 -9.930239e-01 1.718713e+00 -3.753142e-01 -5.254856e-01 9.095035e-01 > Atom coordinates: 5 H 3.509076e+00 9.930416e-01 -1.719736e+00 1.856923e+00 5.254950e-01 -9.100453e-01 > Atom coordinates: 6 H 3.467353e+00 1.000691e+00 1.737471e+00 1.834844e+00 5.295429e-01 9.194301e-01 > Atom coordinates: 7 H 3.524746e+00 -1.986493e+00 -2.472015e-05 1.865215e+00 -1.051207e+00 -1.308134e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965621e-04 7.459748e-01 2.121220e-03 5.273579e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 > Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 > Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 > Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 > Atom momenta: 7 H 5.235497e-02 -1.114616e-01 -1.310851e-04 4.362409e+00 -9.287390e+00 -1.092250e-02 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -3.383978e+00 -9.208347e+01 > Energy of MO: 1 occ -2.904348e+00 -7.903196e+01 > Energy of MO: 2 occ -2.776580e+00 -7.555518e+01 > Energy of MO: 3 occ -2.772204e+00 -7.543612e+01 > Energy of MO: 4 occ -2.550233e+00 -6.939592e+01 > Energy of MO: 5 occ -2.284051e+00 -6.215268e+01 > Energy of MO: 6 occ -2.277400e+00 -6.197170e+01 > Energy of MO: 7 unocc -2.080165e+00 -5.660462e+01 > Energy of MO: 8 unocc -1.987796e+00 -5.409112e+01 > Energy of MO: 9 unocc -1.986942e+00 -5.406786e+01 > Energy of MO: 10 unocc -1.812083e+00 -4.930967e+01 > Energy of MO: 11 unocc -1.656468e+00 -4.507514e+01 > Energy of MO: 12 unocc -1.639048e+00 -4.460113e+01 > Energy of MO: 13 unocc -1.628933e+00 -4.432589e+01 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): 1.235827e+01 3.362884e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.451963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798595e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 2.376324e-01 6.466358e+00 > Core repulsion: 2.643853e+01 7.194347e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 > Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.736325e-03 3.776843e-02 -3.974474e-05 -1.448001e-03 1.998619e-02 -2.103201e-05 > Atom coordinates: 1 C 2.825813e+00 -2.843385e-02 3.778037e-03 1.495356e+00 -1.504655e-02 1.999251e-03 > Atom coordinates: 2 H -6.773597e-01 1.996111e+00 1.897824e-03 -3.584433e-01 1.056296e+00 1.004285e-03 > Atom coordinates: 3 H -7.108669e-01 -9.969480e-01 -1.761573e+00 -3.761745e-01 -5.275622e-01 -9.321841e-01 > Atom coordinates: 4 H -7.148685e-01 -9.979799e-01 1.727073e+00 -3.782921e-01 -5.281082e-01 9.139275e-01 > Atom coordinates: 5 H 3.514390e+00 9.988528e-01 -1.729619e+00 1.859735e+00 5.285701e-01 -9.152751e-01 > Atom coordinates: 6 H 3.472479e+00 1.006553e+00 1.747444e+00 1.837557e+00 5.326448e-01 9.247075e-01 > Atom coordinates: 7 H 3.530263e+00 -1.998237e+00 -3.852357e-05 1.868135e+00 -1.057421e+00 -2.038579e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965642e-04 7.459748e-01 2.121223e-03 5.273591e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 > Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 > Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 > Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 > Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 > Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 > Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): 1.260638e+01 3.430399e+02 > Total: 1.260638e+01 3.430399e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -3.404399e+00 -9.263915e+01 > Energy of MO: 1 occ -2.917667e+00 -7.939440e+01 > Energy of MO: 2 occ -2.787614e+00 -7.585546e+01 > Energy of MO: 3 occ -2.783171e+00 -7.573453e+01 > Energy of MO: 4 occ -2.560720e+00 -6.968130e+01 > Energy of MO: 5 occ -2.295231e+00 -6.245692e+01 > Energy of MO: 6 occ -2.288513e+00 -6.227410e+01 > Energy of MO: 7 unocc -2.089225e+00 -5.685116e+01 > Energy of MO: 8 unocc -1.994535e+00 -5.427449e+01 > Energy of MO: 9 unocc -1.993711e+00 -5.425208e+01 > Energy of MO: 10 unocc -1.819099e+00 -4.950059e+01 > Energy of MO: 11 unocc -1.663187e+00 -4.525799e+01 > Energy of MO: 12 unocc -1.643524e+00 -4.472291e+01 > Energy of MO: 13 unocc -1.633373e+00 -4.444671e+01 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): 1.259629e+01 3.427653e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380396e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 > Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 > Atom coordinates: 4 H -6.998278e-01 -9.847244e-01 1.704713e+00 -3.703329e-01 -5.210937e-01 9.020954e-01 > Atom coordinates: 5 H 3.500179e+00 9.833086e-01 -1.703184e+00 1.852215e+00 5.203445e-01 -9.012859e-01 > Atom coordinates: 6 H 3.458773e+00 9.908732e-01 1.720768e+00 1.830304e+00 5.243475e-01 9.105912e-01 > Atom coordinates: 7 H 3.515508e+00 -1.966820e+00 -1.551884e-06 1.860327e+00 -1.040796e+00 -8.212215e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 > Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 > Atom momenta: 5 H 1.267776e-02 1.387333e-02 -2.359403e-02 1.056358e+00 1.155977e+00 -1.965942e+00 > Atom momenta: 6 H 1.222659e-02 1.399440e-02 2.380841e-02 1.018765e+00 1.166065e+00 1.983804e+00 > Atom momenta: 7 H 1.316475e-02 -2.804430e-02 -3.306213e-05 1.096935e+00 -2.336755e+00 -2.754859e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -3.401816e+00 -9.256887e+01 > Energy of MO: 1 occ -2.915990e+00 -7.934876e+01 > Energy of MO: 2 occ -2.786233e+00 -7.581785e+01 > Energy of MO: 3 occ -2.781797e+00 -7.569716e+01 > Energy of MO: 4 occ -2.559412e+00 -6.964570e+01 > Energy of MO: 5 occ -2.293837e+00 -6.241897e+01 > Energy of MO: 6 occ -2.287126e+00 -6.223636e+01 > Energy of MO: 7 unocc -2.088085e+00 -5.682015e+01 > Energy of MO: 8 unocc -1.993688e+00 -5.425143e+01 > Energy of MO: 9 unocc -1.992860e+00 -5.422891e+01 > Energy of MO: 10 unocc -1.818222e+00 -4.947675e+01 > Energy of MO: 11 unocc -1.662347e+00 -4.523513e+01 > Energy of MO: 12 unocc -1.642965e+00 -4.470771e+01 > Energy of MO: 13 unocc -1.632819e+00 -4.443162e+01 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): 1.256608e+01 3.419430e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389355e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795793e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 3.863354e-02 1.051280e+00 > Core repulsion: 2.666870e+01 7.256981e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 > Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 > Atom coordinates: 4 H -7.017139e-01 -9.863883e-01 1.707520e+00 -3.713310e-01 -5.219742e-01 9.035806e-01 > Atom coordinates: 5 H 3.501962e+00 9.852600e-01 -1.706502e+00 1.853158e+00 5.213772e-01 -9.030421e-01 > Atom coordinates: 6 H 3.460492e+00 9.928417e-01 1.724117e+00 1.831214e+00 5.253892e-01 9.123634e-01 > Atom coordinates: 7 H 3.517360e+00 -1.970765e+00 -6.201997e-06 1.861307e+00 -1.042884e+00 -3.281955e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 > Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 > Atom momenta: 5 H 2.532737e-02 2.771222e-02 -4.712964e-02 2.110370e+00 2.309084e+00 -3.927016e+00 > Atom momenta: 6 H 2.442626e-02 2.795398e-02 4.755780e-02 2.035286e+00 2.329229e+00 3.962691e+00 > Atom momenta: 7 H 2.629887e-02 -5.601642e-02 -6.600669e-05 2.191318e+00 -4.667495e+00 -5.499921e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -3.397522e+00 -9.245202e+01 > Energy of MO: 1 occ -2.913193e+00 -7.927265e+01 > Energy of MO: 2 occ -2.783923e+00 -7.575501e+01 > Energy of MO: 3 occ -2.779502e+00 -7.563470e+01 > Energy of MO: 4 occ -2.557220e+00 -6.958605e+01 > Energy of MO: 5 occ -2.291499e+00 -6.235537e+01 > Energy of MO: 6 occ -2.284802e+00 -6.217313e+01 > Energy of MO: 7 unocc -2.086183e+00 -5.676839e+01 > Energy of MO: 8 unocc -1.992272e+00 -5.421291e+01 > Energy of MO: 9 unocc -1.991437e+00 -5.419020e+01 > Energy of MO: 10 unocc -1.816751e+00 -4.943669e+01 > Energy of MO: 11 unocc -1.660937e+00 -4.519675e+01 > Energy of MO: 12 unocc -1.642023e+00 -4.468209e+01 > Energy of MO: 13 unocc -1.631885e+00 -4.440620e+01 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): 1.251604e+01 3.405814e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.661328e+01 7.241899e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 6.910485e+00 -1.584218e-01 8.949657e-04 6.912301e+00 1.756470e+01 -4.026682e-01 2.274776e-03 1.756932e+01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 6.938748e+00 -1.474133e-01 1.492111e-02 6.940330e+00 1.763654e+01 -3.746873e-01 3.792570e-02 1.764056e+01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.826306e-02 -1.100854e-02 -1.402615e-02 3.341738e-02 -7.183754e-02 -2.798091e-02 -3.565092e-02 8.493852e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404159e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796459e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 > Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 > Atom coordinates: 4 H -7.048535e-01 -9.891570e-01 1.712190e+00 -3.729924e-01 -5.234393e-01 9.060519e-01 > Atom coordinates: 5 H 3.504930e+00 9.885070e-01 -1.712024e+00 1.854729e+00 5.230954e-01 -9.059643e-01 > Atom coordinates: 6 H 3.463355e+00 9.961170e-01 1.729689e+00 1.832728e+00 5.271224e-01 9.153121e-01 > Atom coordinates: 7 H 3.520442e+00 -1.977328e+00 -1.393382e-05 1.862937e+00 -1.046357e+00 -7.373460e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 > Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 > Atom momenta: 5 H 3.792101e-02 4.148271e-02 -7.054922e-02 3.159718e+00 3.456492e+00 -5.878421e+00 > Atom momenta: 6 H 3.657240e-02 4.184439e-02 7.118997e-02 3.047347e+00 3.486629e+00 5.931811e+00 > Atom momenta: 7 H 3.937210e-02 -8.384522e-02 -9.871816e-05 3.280629e+00 -6.986293e+00 -8.225561e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 > Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 > Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 > Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 > Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 > Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 > Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 > Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 > Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 > Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 > Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 > Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 > Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 > Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 1.531239e-01 4.166746e+00 > Core repulsion: 2.653634e+01 7.220963e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): 1.244657e+01 3.386912e+02 > Total: 1.259970e+01 3.428579e+02 > Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.750890e-03 3.777751e-02 -2.553238e-05 -9.265310e-04 1.999099e-02 -1.351115e-05 > Atom coordinates: 1 C 2.824754e+00 -2.840210e-02 3.778530e-03 1.494795e+00 -1.502974e-02 1.999512e-03 > Atom coordinates: 2 H -6.716306e-01 1.985808e+00 1.894915e-03 -3.554116e-01 1.050844e+00 1.002746e-03 > Atom coordinates: 3 H -7.053867e-01 -9.921584e-01 -1.753309e+00 -3.732746e-01 -5.250276e-01 -9.278112e-01 > Atom coordinates: 4 H -7.092410e-01 -9.930239e-01 1.718713e+00 -3.753142e-01 -5.254856e-01 9.095035e-01 > Atom coordinates: 5 H 3.509076e+00 9.930416e-01 -1.719736e+00 1.856923e+00 5.254950e-01 -9.100453e-01 > Atom coordinates: 6 H 3.467353e+00 1.000691e+00 1.737471e+00 1.834844e+00 5.295429e-01 9.194301e-01 > Atom coordinates: 7 H 3.524746e+00 -1.986493e+00 -2.472015e-05 1.865215e+00 -1.051207e+00 -1.308134e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965621e-04 7.459748e-01 2.121220e-03 5.273579e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 > Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 > Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 > Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 > Atom momenta: 7 H 5.235497e-02 -1.114616e-01 -1.310851e-04 4.362409e+00 -9.287390e+00 -1.092250e-02 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -3.383978e+00 -9.208347e+01 > Energy of MO: 1 occ -2.904348e+00 -7.903196e+01 > Energy of MO: 2 occ -2.776580e+00 -7.555518e+01 > Energy of MO: 3 occ -2.772204e+00 -7.543612e+01 > Energy of MO: 4 occ -2.550233e+00 -6.939592e+01 > Energy of MO: 5 occ -2.284051e+00 -6.215268e+01 > Energy of MO: 6 occ -2.277400e+00 -6.197170e+01 > Energy of MO: 7 unocc -2.080165e+00 -5.660462e+01 > Energy of MO: 8 unocc -1.987796e+00 -5.409112e+01 > Energy of MO: 9 unocc -1.986942e+00 -5.406786e+01 > Energy of MO: 10 unocc -1.812083e+00 -4.930967e+01 > Energy of MO: 11 unocc -1.656468e+00 -4.507514e+01 > Energy of MO: 12 unocc -1.639048e+00 -4.460113e+01 > Energy of MO: 13 unocc -1.628933e+00 -4.432589e+01 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): 1.235827e+01 3.362884e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.451963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798595e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 2.376324e-01 6.466358e+00 > Core repulsion: 2.643853e+01 7.194347e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 > Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.736325e-03 3.776843e-02 -3.974474e-05 -1.448001e-03 1.998619e-02 -2.103201e-05 > Atom coordinates: 1 C 2.825813e+00 -2.843385e-02 3.778037e-03 1.495356e+00 -1.504655e-02 1.999251e-03 > Atom coordinates: 2 H -6.773597e-01 1.996111e+00 1.897824e-03 -3.584433e-01 1.056296e+00 1.004285e-03 > Atom coordinates: 3 H -7.108669e-01 -9.969480e-01 -1.761573e+00 -3.761745e-01 -5.275622e-01 -9.321841e-01 > Atom coordinates: 4 H -7.148685e-01 -9.979799e-01 1.727073e+00 -3.782921e-01 -5.281082e-01 9.139275e-01 > Atom coordinates: 5 H 3.514390e+00 9.988528e-01 -1.729619e+00 1.859735e+00 5.285701e-01 -9.152751e-01 > Atom coordinates: 6 H 3.472479e+00 1.006553e+00 1.747444e+00 1.837557e+00 5.326448e-01 9.247075e-01 > Atom coordinates: 7 H 3.530263e+00 -1.998237e+00 -3.852357e-05 1.868135e+00 -1.057421e+00 -2.038579e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965642e-04 7.459748e-01 2.121223e-03 5.273591e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 > Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 > Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 > Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 > Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 > Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 > Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): 1.274665e+01 3.468568e+02 > Total: 1.274665e+01 3.468568e+02 < Energy of MO: 0 occ -1.391002e+00 -3.785140e+01 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 < Energy of MO: 3 occ -6.836936e-01 -1.860440e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 0 occ -3.404394e+00 -9.263901e+01 > Energy of MO: 1 occ -2.917660e+00 -7.939421e+01 > Energy of MO: 2 occ -2.787613e+00 -7.585541e+01 > Energy of MO: 3 occ -2.783169e+00 -7.573450e+01 > Energy of MO: 4 occ -2.560711e+00 -6.968106e+01 > Energy of MO: 5 occ -2.295220e+00 -6.245661e+01 > Energy of MO: 6 occ -2.288504e+00 -6.227387e+01 > Energy of MO: 7 unocc -2.089224e+00 -5.685113e+01 > Energy of MO: 8 unocc -1.994534e+00 -5.427446e+01 > Energy of MO: 9 unocc -1.993710e+00 -5.425205e+01 > Energy of MO: 10 unocc -1.819092e+00 -4.950041e+01 > Energy of MO: 11 unocc -1.663183e+00 -4.525788e+01 > Energy of MO: 12 unocc -1.643519e+00 -4.472280e+01 > Energy of MO: 13 unocc -1.633372e+00 -4.444666e+01 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): 1.259617e+01 3.427620e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670201e+01 7.266044e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.775561e-02 -1.127770e-02 -1.412567e-02 3.312242e-02 -7.054774e-02 -2.866506e-02 -3.590387e-02 8.418882e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795395e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7) < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 1 1.402325e-01 3.815951e+00 9.666058e-01 (6 -> 7) > Excitation energies: 2 1.478395e-01 4.022949e+00 2.936382e-02 (6 -> 7) > Excitation energies: 3 2.656482e-01 7.228714e+00 9.964951e-01 (6 -> 9) > Excitation energies: 4 2.681687e-01 7.297301e+00 9.374025e-01 (6 -> 8) > Excitation energies: 5 2.732745e-01 7.436236e+00 1.913352e-02 (6 -> 8) > Excitation energies: 6 2.759907e-01 7.510149e+00 9.611489e-01 (6 -> 10) > Excitation energies: 7 2.767943e-01 7.532017e+00 3.424742e-01 (6 -> 8) > Excitation energies: 8 2.847322e-01 7.748020e+00 2.247233e-01 (5 -> 7) > Excitation energies: 9 4.183504e-01 1.138399e+01 9.798511e-01 (6 -> 11) > Excitation energies: 10 4.274973e-01 1.163289e+01 -1.056566e-01 (5 -> 7) > Excitation energies: 11 4.424208e-01 1.203898e+01 5.088224e-02 (6 -> 12) > Excitation energies: 12 4.466358e-01 1.215368e+01 7.592814e-01 (6 -> 13) > Excitation energies: 13 4.541724e-01 1.235876e+01 7.132220e-01 (6 -> 12) > Excitation energies: 14 4.545409e-01 1.236879e+01 7.516322e-01 (5 -> 12) > Excitation energies: 15 5.484449e-01 1.492406e+01 1.049183e-02 (5 -> 13) > Excitation energies: 16 5.486121e-01 1.492861e+01 9.690836e-01 (4 -> 8) > Excitation energies: 17 5.883604e-01 1.601023e+01 4.256515e-01 (5 -> 13) > Excitation energies: 18 6.217224e-01 1.691806e+01 -6.279478e-01 (4 -> 10) > Excitation energies: 19 6.929669e-01 1.885674e+01 1.514075e-02 (6 -> 11) > Excitation energies: 20 6.973957e-01 1.897725e+01 1.519144e-02 (5 -> 11) > Excitation energies: 21 7.866108e-01 2.140494e+01 9.833469e-01 (4 -> 12) > Excitation energies: 22 7.880141e-01 2.144313e+01 8.802781e-03 (4 -> 11) > Excitation energies: 23 7.888062e-01 2.146468e+01 7.785021e-03 (6 -> 9) > Excitation energies: 24 7.924519e-01 2.156389e+01 1.017461e-02 (4 -> 12) > Excitation energies: 25 7.932346e-01 2.158519e+01 6.635191e-02 (4 -> 13) > Excitation energies: 26 7.946063e-01 2.162251e+01 9.656012e-01 (4 -> 13) > Excitation energies: 27 8.117663e-01 2.208946e+01 -5.966146e-02 (4 -> 10) > Excitation energies: 28 9.135791e-01 2.485995e+01 2.439127e-02 (4 -> 8) > Excitation energies: 29 9.138554e-01 2.486747e+01 5.376021e-02 (4 -> 11) > Excitation energies: 30 9.261049e-01 2.520080e+01 7.054540e-01 (4 -> 11) > Excitation energies: 31 9.605980e-01 2.613941e+01 9.987180e-01 (3 -> 10) > Excitation energies: 32 9.655673e-01 2.627463e+01 9.925597e-01 (2 -> 10) > Excitation energies: 33 1.116280e+00 3.037576e+01 9.987769e-01 (3 -> 11) > Excitation energies: 34 1.120302e+00 3.048520e+01 9.851527e-01 (2 -> 11) > Excitation energies: 35 1.129313e+00 3.073042e+01 8.345432e-01 (3 -> 12) > Excitation energies: 36 1.140014e+00 3.102162e+01 9.561340e-01 (2 -> 12) > Excitation energies: 37 1.144875e+00 3.115388e+01 7.588516e-01 (3 -> 13) > Excitation energies: 38 1.147497e+00 3.122524e+01 7.313091e-01 (2 -> 13) > Excitation energies: 39 1.182445e+00 3.217623e+01 3.890818e-01 (1 -> 10) > Excitation energies: 40 1.214659e+00 3.305282e+01 1.547083e-01 (4 -> 12) > Excitation energies: 41 1.222713e+00 3.327198e+01 -2.756523e-01 (1 -> 11) > Excitation energies: 42 1.237083e+00 3.366300e+01 -5.448647e-01 (1 -> 11) > Excitation energies: 43 1.308131e+00 3.559635e+01 9.974444e-01 (0 -> 7) > Excitation energies: 44 1.405396e+00 3.824308e+01 9.992017e-01 (0 -> 8) > Excitation energies: 45 1.405992e+00 3.825930e+01 9.991551e-01 (0 -> 9) > Excitation energies: 46 1.602190e+00 4.359815e+01 9.743608e-01 (0 -> 10) > Excitation energies: 47 1.720641e+00 4.682140e+01 9.911128e-01 (0 -> 11) > Excitation energies: 48 1.735064e+00 4.721387e+01 9.955541e-01 (0 -> 12) > Excitation energies: 49 1.745164e+00 4.748872e+01 9.950956e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 > Total dipole moment: 1 8.212110e+00 -1.853245e-01 9.416684e-03 8.214206e+00 2.087311e+01 -4.710481e-01 2.393483e-02 2.087843e+01 > Total dipole moment: 2 6.900623e+00 -1.585503e-01 7.925942e-04 6.902444e+00 1.753964e+01 -4.029948e-01 2.014574e-03 1.754427e+01 > Total dipole moment: 3 8.123063e+00 -1.738742e-01 6.166259e-03 8.124926e+00 2.064677e+01 -4.419442e-01 1.567307e-02 2.065151e+01 > Total dipole moment: 4 7.985165e+00 -1.829743e-01 7.545899e-03 7.987265e+00 2.029627e+01 -4.650745e-01 1.917977e-02 2.030161e+01 > Total dipole moment: 5 6.900170e+00 -1.585396e-01 7.887911e-04 6.901992e+00 1.753849e+01 -4.029676e-01 2.004907e-03 1.754312e+01 > Total dipole moment: 6 7.230868e+00 -1.756822e-01 1.584041e-03 7.233002e+00 1.837904e+01 -4.465396e-01 4.026230e-03 1.838446e+01 > Total dipole moment: 7 7.044779e+00 -1.620539e-01 1.681150e-03 7.046643e+00 1.790605e+01 -4.119000e-01 4.273058e-03 1.791078e+01 > Total dipole moment: 8 6.970972e+00 -1.593521e-01 8.933306e-04 6.972793e+00 1.771845e+01 -4.050327e-01 2.270620e-03 1.772307e+01 > Total dipole moment: 9 7.266585e+00 -2.746618e-01 -3.198939e-02 7.271844e+00 1.846982e+01 -6.981209e-01 -8.130894e-02 1.848319e+01 > Total dipole moment: 10 6.917115e+00 -1.606435e-01 6.955297e-04 6.918980e+00 1.758156e+01 -4.083151e-01 1.767861e-03 1.758630e+01 > Total dipole moment: 11 6.901305e+00 -1.594540e-01 7.682562e-04 6.903147e+00 1.754137e+01 -4.052918e-01 1.952713e-03 1.754605e+01 > Total dipole moment: 12 7.061581e+00 5.011012e-02 2.655754e-02 7.061809e+00 1.794875e+01 1.273673e-01 6.750255e-02 1.794933e+01 > Total dipole moment: 13 7.024473e+00 -3.304791e-01 -1.883048e-03 7.032243e+00 1.785443e+01 -8.399943e-01 -4.786232e-03 1.787418e+01 > Total dipole moment: 14 7.136002e+00 -2.126496e-01 9.952298e-03 7.139176e+00 1.813791e+01 -5.405015e-01 2.529622e-02 1.814598e+01 > Total dipole moment: 15 6.899465e+00 -1.585082e-01 7.881358e-04 6.901286e+00 1.753670e+01 -4.028877e-01 2.003242e-03 1.754132e+01 > Total dipole moment: 16 7.960418e+00 -1.918079e-01 2.784829e-05 7.962728e+00 2.023337e+01 -4.875271e-01 7.078331e-05 2.023924e+01 > Total dipole moment: 17 6.982772e+00 -1.411687e-01 6.288639e-03 6.984202e+00 1.774844e+01 -3.588150e-01 1.598413e-02 1.775207e+01 > Total dipole moment: 18 7.075747e+00 -1.510604e-01 3.968904e-03 7.077360e+00 1.798476e+01 -3.839573e-01 1.008795e-02 1.798886e+01 > Total dipole moment: 19 6.899736e+00 -1.585580e-01 7.772840e-04 6.901558e+00 1.753738e+01 -4.030142e-01 1.975659e-03 1.754201e+01 > Total dipole moment: 20 6.899738e+00 -1.585520e-01 7.745913e-04 6.901559e+00 1.753739e+01 -4.029992e-01 1.968815e-03 1.754202e+01 > Total dipole moment: 21 7.009865e+00 -5.090614e-01 -1.537487e-02 7.028341e+00 1.781730e+01 -1.293905e+00 -3.907903e-02 1.786427e+01 > Total dipole moment: 22 6.899513e+00 -1.585344e-01 7.823048e-04 6.901334e+00 1.753682e+01 -4.029543e-01 1.988421e-03 1.754144e+01 > Total dipole moment: 23 6.899509e+00 -1.585470e-01 7.841327e-04 6.901331e+00 1.753681e+01 -4.029864e-01 1.993067e-03 1.754144e+01 > Total dipole moment: 24 6.899518e+00 -1.585504e-01 7.837049e-04 6.901340e+00 1.753683e+01 -4.029950e-01 1.991980e-03 1.754146e+01 > Total dipole moment: 25 6.900418e+00 -1.570756e-01 9.195060e-04 6.902206e+00 1.753912e+01 -3.992464e-01 2.337152e-03 1.754366e+01 > Total dipole moment: 26 7.071324e+00 1.684654e-01 3.310446e-02 7.073408e+00 1.797352e+01 4.281963e-01 8.414317e-02 1.797881e+01 > Total dipole moment: 27 6.903298e+00 -1.586744e-01 7.301916e-04 6.905121e+00 1.754644e+01 -4.033102e-01 1.855962e-03 1.755107e+01 > Total dipole moment: 28 6.900342e+00 -1.586915e-01 7.580452e-04 6.902167e+00 1.753892e+01 -4.033536e-01 1.926759e-03 1.754356e+01 > Total dipole moment: 29 6.901128e+00 -1.589444e-01 6.656002e-04 6.902958e+00 1.754092e+01 -4.039964e-01 1.691787e-03 1.754557e+01 > Total dipole moment: 30 7.062514e+00 -2.135214e-01 -1.825319e-02 7.065765e+00 1.795112e+01 -5.427173e-01 -4.639499e-02 1.795939e+01 > Total dipole moment: 31 6.206371e+00 -1.521792e-01 -5.071327e-03 6.208239e+00 1.577503e+01 -3.868011e-01 -1.289003e-02 1.577977e+01 > Total dipole moment: 32 6.216308e+00 -1.476992e-01 -4.298607e-03 6.218064e+00 1.580028e+01 -3.754141e-01 -1.092597e-02 1.580475e+01 > Total dipole moment: 33 6.297641e+00 -2.563852e-01 -4.011341e-02 6.302985e+00 1.600701e+01 -6.516662e-01 -1.019581e-01 1.602059e+01 > Total dipole moment: 34 6.308516e+00 -2.516002e-01 -3.832551e-02 6.313647e+00 1.603465e+01 -6.395042e-01 -9.741376e-02 1.604769e+01 > Total dipole moment: 35 6.302293e+00 -3.712613e-01 -7.928960e-03 6.313224e+00 1.601883e+01 -9.436522e-01 -2.015341e-02 1.604662e+01 > Total dipole moment: 36 6.159768e+00 -4.741610e-01 -1.217772e-02 6.178003e+00 1.565657e+01 -1.205197e+00 -3.095268e-02 1.570292e+01 > Total dipole moment: 37 6.233380e+00 1.117157e-01 3.013268e-02 6.234453e+00 1.584367e+01 2.839530e-01 7.658966e-02 1.584640e+01 > Total dipole moment: 38 6.230203e+00 1.842714e-01 3.577438e-02 6.233030e+00 1.583560e+01 4.683713e-01 9.092943e-02 1.584279e+01 > Total dipole moment: 39 6.779053e+00 -1.505064e-01 -8.368520e-04 6.780724e+00 1.723064e+01 -3.825492e-01 -2.127066e-03 1.723488e+01 > Total dipole moment: 40 6.897876e+00 -1.683584e-01 -1.833948e-05 6.899931e+00 1.753266e+01 -4.279245e-01 -4.661433e-05 1.753788e+01 > Total dipole moment: 41 6.865953e+00 -1.605859e-01 -1.691625e-03 6.867831e+00 1.745151e+01 -4.081686e-01 -4.299682e-03 1.745629e+01 > Total dipole moment: 42 6.643625e+00 -1.380668e-01 -7.376583e-03 6.645064e+00 1.688641e+01 -3.509310e-01 -1.874941e-02 1.689007e+01 > Total dipole moment: 43 7.492434e+00 -1.694944e-01 2.979698e-03 7.494352e+00 1.904387e+01 -4.308119e-01 7.573638e-03 1.904875e+01 > Total dipole moment: 44 7.323677e+00 -1.683000e-01 1.580789e-03 7.325610e+00 1.861493e+01 -4.277761e-01 4.017966e-03 1.861985e+01 > Total dipole moment: 45 7.321098e+00 -1.559298e-01 -6.914001e-04 7.322758e+00 1.860838e+01 -3.963341e-01 -1.757364e-03 1.861260e+01 > Total dipole moment: 46 6.391137e+00 -1.574001e-01 -5.411653e-03 6.393077e+00 1.624465e+01 -4.000711e-01 -1.375505e-02 1.624959e+01 > Total dipole moment: 47 6.452653e+00 -2.585128e-01 -3.982574e-02 6.457953e+00 1.640101e+01 -6.570741e-01 -1.012269e-01 1.641448e+01 > Total dipole moment: 48 6.308999e+00 -4.945302e-01 -1.408087e-02 6.328367e+00 1.603588e+01 -1.256971e+00 -3.579002e-02 1.608511e+01 > Total dipole moment: 49 6.371363e+00 2.219553e-01 3.852999e-02 6.375344e+00 1.619439e+01 5.641541e-01 9.793347e-02 1.620451e+01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 > Electronic dipole moment: 1 8.239866e+00 -1.740468e-01 2.354235e-02 8.241737e+00 2.094365e+01 -4.423830e-01 5.983869e-02 2.094841e+01 > Electronic dipole moment: 2 6.928378e+00 -1.472726e-01 1.491826e-02 6.929959e+00 1.761018e+01 -3.743297e-01 3.791844e-02 1.761420e+01 > Electronic dipole moment: 3 8.150819e+00 -1.625965e-01 2.029192e-02 8.152465e+00 2.071732e+01 -4.132791e-01 5.157694e-02 2.072150e+01 > Electronic dipole moment: 4 8.012921e+00 -1.716966e-01 2.167156e-02 8.014790e+00 2.036682e+01 -4.364094e-01 5.508363e-02 2.037157e+01 > Electronic dipole moment: 5 6.927926e+00 -1.472619e-01 1.491446e-02 6.929507e+00 1.760904e+01 -3.743025e-01 3.790877e-02 1.761305e+01 > Electronic dipole moment: 6 7.258624e+00 -1.644045e-01 1.570971e-02 7.260502e+00 1.844958e+01 -4.178746e-01 3.993010e-02 1.845436e+01 > Electronic dipole moment: 7 7.072534e+00 -1.507762e-01 1.580682e-02 7.074159e+00 1.797659e+01 -3.832349e-01 4.017693e-02 1.798072e+01 > Electronic dipole moment: 8 6.998727e+00 -1.480744e-01 1.501900e-02 7.000310e+00 1.778899e+01 -3.763676e-01 3.817449e-02 1.779302e+01 > Electronic dipole moment: 9 7.294340e+00 -2.633841e-01 -1.786373e-02 7.299116e+00 1.854037e+01 -6.694558e-01 -4.540507e-02 1.855251e+01 > Electronic dipole moment: 10 6.944871e+00 -1.493658e-01 1.482119e-02 6.946493e+00 1.765210e+01 -3.796501e-01 3.767173e-02 1.765623e+01 > Electronic dipole moment: 11 6.929060e+00 -1.481763e-01 1.489392e-02 6.930660e+00 1.761192e+01 -3.766267e-01 3.785658e-02 1.761599e+01 > Electronic dipole moment: 12 7.089337e+00 6.138783e-02 4.068321e-02 7.089719e+00 1.801930e+01 1.560323e-01 1.034064e-01 1.802027e+01 > Electronic dipole moment: 13 7.052229e+00 -3.192014e-01 1.224262e-02 7.059460e+00 1.792498e+01 -8.113292e-01 3.111764e-02 1.794336e+01 > Electronic dipole moment: 14 7.163757e+00 -2.013719e-01 2.407796e-02 7.166627e+00 1.820846e+01 -5.118365e-01 6.120009e-02 1.821575e+01 > Electronic dipole moment: 15 6.927221e+00 -1.472305e-01 1.491380e-02 6.928801e+00 1.760724e+01 -3.742226e-01 3.790711e-02 1.761126e+01 > Electronic dipole moment: 16 7.988173e+00 -1.805302e-01 1.415351e-02 7.990225e+00 2.030392e+01 -4.588620e-01 3.597465e-02 2.030913e+01 > Electronic dipole moment: 17 7.010528e+00 -1.298910e-01 2.041430e-02 7.011761e+00 1.781899e+01 -3.301500e-01 5.188800e-02 1.782212e+01 > Electronic dipole moment: 18 7.103502e+00 -1.397827e-01 1.809457e-02 7.104900e+00 1.805531e+01 -3.552923e-01 4.599182e-02 1.805886e+01 > Electronic dipole moment: 19 6.927492e+00 -1.472803e-01 1.490295e-02 6.929073e+00 1.760793e+01 -3.743492e-01 3.787953e-02 1.761195e+01 > Electronic dipole moment: 20 6.927493e+00 -1.472743e-01 1.490026e-02 6.929075e+00 1.760794e+01 -3.743341e-01 3.787268e-02 1.761195e+01 > Electronic dipole moment: 21 7.037620e+00 -4.977837e-01 -1.249204e-03 7.055203e+00 1.788785e+01 -1.265240e+00 -3.175161e-03 1.793254e+01 > Electronic dipole moment: 22 6.927268e+00 -1.472567e-01 1.490797e-02 6.928849e+00 1.760736e+01 -3.742892e-01 3.789229e-02 1.761138e+01 > Electronic dipole moment: 23 6.927265e+00 -1.472693e-01 1.490980e-02 6.928846e+00 1.760735e+01 -3.743213e-01 3.789693e-02 1.761137e+01 > Electronic dipole moment: 24 6.927274e+00 -1.472727e-01 1.490937e-02 6.928855e+00 1.760738e+01 -3.743299e-01 3.789585e-02 1.761140e+01 > Electronic dipole moment: 25 6.928174e+00 -1.457979e-01 1.504517e-02 6.929724e+00 1.760966e+01 -3.705813e-01 3.824102e-02 1.761360e+01 > Electronic dipole moment: 26 7.099080e+00 1.797431e-01 4.723013e-02 7.101512e+00 1.804406e+01 4.568614e-01 1.200470e-01 1.805025e+01 > Electronic dipole moment: 27 6.931054e+00 -1.473967e-01 1.485586e-02 6.932637e+00 1.761698e+01 -3.746451e-01 3.775983e-02 1.762101e+01 > Electronic dipole moment: 28 6.928098e+00 -1.474138e-01 1.488371e-02 6.929682e+00 1.760947e+01 -3.746885e-01 3.783063e-02 1.761350e+01 > Electronic dipole moment: 29 6.928883e+00 -1.476667e-01 1.479127e-02 6.930473e+00 1.761147e+01 -3.753313e-01 3.759565e-02 1.761551e+01 > Electronic dipole moment: 30 7.090270e+00 -2.022437e-01 -4.127523e-03 7.093155e+00 1.802167e+01 -5.140523e-01 -1.049112e-02 1.802900e+01 > Electronic dipole moment: 31 6.234127e+00 -1.409015e-01 9.054339e-03 6.235725e+00 1.584557e+01 -3.581360e-01 2.301384e-02 1.584964e+01 > Electronic dipole moment: 32 6.244064e+00 -1.364215e-01 9.827058e-03 6.245561e+00 1.587083e+01 -3.467490e-01 2.497789e-02 1.587464e+01 > Electronic dipole moment: 33 6.325396e+00 -2.451075e-01 -2.598774e-02 6.330197e+00 1.607756e+01 -6.230011e-01 -6.605427e-02 1.608976e+01 > Electronic dipole moment: 34 6.336271e+00 -2.403225e-01 -2.419985e-02 6.340873e+00 1.610520e+01 -6.108391e-01 -6.150989e-02 1.611690e+01 > Electronic dipole moment: 35 6.330048e+00 -3.599836e-01 6.196705e-03 6.340279e+00 1.608938e+01 -9.149871e-01 1.575046e-02 1.611539e+01 > Electronic dipole moment: 36 6.187524e+00 -4.628833e-01 1.947948e-03 6.204814e+00 1.572712e+01 -1.176532e+00 4.951191e-03 1.577107e+01 > Electronic dipole moment: 37 6.261135e+00 1.229934e-01 4.425835e-02 6.262499e+00 1.591422e+01 3.126181e-01 1.124935e-01 1.591769e+01 > Electronic dipole moment: 38 6.257958e+00 1.955491e-01 4.990005e-02 6.261212e+00 1.590615e+01 4.970364e-01 1.268333e-01 1.591442e+01 > Electronic dipole moment: 39 6.806809e+00 -1.392287e-01 1.328881e-02 6.808245e+00 1.730119e+01 -3.538841e-01 3.377680e-02 1.730484e+01 > Electronic dipole moment: 40 6.925632e+00 -1.570807e-01 1.410733e-02 6.927428e+00 1.760320e+01 -3.992595e-01 3.585725e-02 1.760777e+01 > Electronic dipole moment: 41 6.893708e+00 -1.493082e-01 1.243404e-02 6.895336e+00 1.752206e+01 -3.795036e-01 3.160419e-02 1.752620e+01 > Electronic dipole moment: 42 6.671381e+00 -1.267891e-01 6.749082e-03 6.672589e+00 1.695696e+01 -3.222659e-01 1.715446e-02 1.696003e+01 > Electronic dipole moment: 43 7.520190e+00 -1.582167e-01 1.710536e-02 7.521874e+00 1.911442e+01 -4.021468e-01 4.347751e-02 1.911870e+01 > Electronic dipole moment: 44 7.351432e+00 -1.570223e-01 1.570645e-02 7.353126e+00 1.868548e+01 -3.991110e-01 3.992183e-02 1.868979e+01 > Electronic dipole moment: 45 7.348853e+00 -1.446521e-01 1.343427e-02 7.350289e+00 1.867893e+01 -3.676690e-01 3.414650e-02 1.868258e+01 > Electronic dipole moment: 46 6.418893e+00 -1.461224e-01 8.714012e-03 6.420562e+00 1.631520e+01 -3.714061e-01 2.214881e-02 1.631944e+01 > Electronic dipole moment: 47 6.480409e+00 -2.472351e-01 -2.570007e-02 6.485174e+00 1.647156e+01 -6.284090e-01 -6.532308e-02 1.648367e+01 > Electronic dipole moment: 48 6.336755e+00 -4.832525e-01 4.479215e-05 6.355155e+00 1.610643e+01 -1.228306e+00 1.138503e-04 1.615320e+01 > Electronic dipole moment: 49 6.399119e+00 2.332330e-01 5.265565e-02 6.403584e+00 1.626494e+01 5.928192e-01 1.338373e-01 1.627629e+01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 -1.070834e-03 3.758189e-04 6.937170e-03 7.029385e-03 -2.721789e-03 9.552365e-04 1.763253e-02 1.786692e-02 > Transition dipole moment: 0 -> 2 2.880052e-06 1.012854e-05 2.100870e-04 2.103508e-04 7.320363e-06 2.574419e-05 5.339881e-04 5.346584e-04 > Transition dipole moment: 0 -> 3 -3.056715e-02 -4.688776e-03 6.210306e-03 3.154209e-02 -7.769397e-02 -1.191768e-02 1.578503e-02 8.017201e-02 > Transition dipole moment: 0 -> 4 -1.356755e-01 4.648501e-03 1.926541e-03 1.357688e-01 -3.448528e-01 1.181531e-02 4.896779e-03 3.450899e-01 > Transition dipole moment: 0 -> 5 -2.160381e-03 1.946182e-04 2.844367e-04 2.187699e-03 -5.491142e-03 4.946702e-04 7.229660e-04 5.560578e-03 > Transition dipole moment: 0 -> 6 -7.913203e-03 -1.249008e-02 -1.688505e-01 1.694966e-01 -2.011336e-02 -3.174663e-02 -4.291752e-01 4.308176e-01 > Transition dipole moment: 0 -> 7 -4.742821e-02 8.927825e-03 -3.644586e-03 4.839859e-02 -1.205505e-01 2.269227e-02 -9.263616e-03 1.230170e-01 > Transition dipole moment: 0 -> 8 1.399207e-04 2.611493e-03 8.236714e-03 8.641928e-03 3.556430e-04 6.637755e-03 2.093564e-02 2.196560e-02 > Transition dipole moment: 0 -> 9 -1.128841e-02 2.317447e-02 4.644109e-01 4.651258e-01 -2.869229e-02 5.890363e-02 1.180415e+00 1.182232e+00 > Transition dipole moment: 0 -> 10 2.859822e-03 2.086155e-02 2.552190e-02 3.308701e-02 7.268944e-03 5.302479e-02 6.487022e-02 8.409881e-02 > Transition dipole moment: 0 -> 11 1.212778e-02 1.331614e-02 8.230204e-04 1.802998e-02 3.082576e-02 3.384626e-02 2.091910e-03 4.582764e-02 > Transition dipole moment: 0 -> 12 -4.309163e-03 -4.913506e-02 1.576346e-01 1.651711e-01 -1.095280e-02 -1.248889e-01 4.006672e-01 4.198231e-01 > Transition dipole moment: 0 -> 13 6.570598e-02 1.890561e-01 1.027989e-01 2.250047e-01 1.670080e-01 4.805328e-01 2.612889e-01 5.719050e-01 > Transition dipole moment: 0 -> 14 -7.338410e-03 -1.531640e-01 3.470788e-01 3.794427e-01 -1.865238e-02 -3.893041e-01 8.821866e-01 9.644474e-01 > Transition dipole moment: 0 -> 15 6.809420e-04 -1.915569e-03 -3.651828e-04 2.065538e-03 1.730782e-03 -4.868893e-03 -9.282023e-04 5.250075e-03 > Transition dipole moment: 0 -> 16 7.206009e-04 -1.514698e-03 8.328222e-02 8.329911e-02 1.831585e-03 -3.849978e-03 2.116823e-01 2.117253e-01 > Transition dipole moment: 0 -> 17 9.556890e-02 -6.541376e-03 -1.152424e-03 9.579944e-02 2.429120e-01 -1.662652e-02 -2.929170e-03 2.434979e-01 > Transition dipole moment: 0 -> 18 5.539519e-01 -1.624161e-02 1.311361e-04 5.541899e-01 1.408006e+00 -4.128207e-02 3.333147e-04 1.408611e+00 > Transition dipole moment: 0 -> 19 -4.425544e-04 -1.426931e-03 4.420418e-03 4.666056e-03 -1.124861e-03 -3.626897e-03 1.123558e-02 1.185993e-02 > Transition dipole moment: 0 -> 20 -4.623986e-03 4.925929e-03 1.048820e-03 6.837108e-03 -1.175300e-02 1.252047e-02 2.665836e-03 1.737820e-02 > Transition dipole moment: 0 -> 21 -5.486546e-03 1.619625e-02 1.754590e-01 1.762903e-01 -1.394541e-02 4.116677e-02 4.459723e-01 4.480854e-01 > Transition dipole moment: 0 -> 22 -1.896552e-03 1.759646e-03 -2.211321e-04 2.596567e-03 -4.820555e-03 4.472575e-03 -5.620619e-04 6.599817e-03 > Transition dipole moment: 0 -> 23 2.839481e-04 -4.536755e-04 1.489736e-03 1.582960e-03 7.217243e-04 -1.153128e-03 3.786533e-03 4.023484e-03 > Transition dipole moment: 0 -> 24 -8.685858e-04 1.988758e-03 2.627747e-03 3.408028e-03 -2.207725e-03 5.054919e-03 6.679068e-03 8.662344e-03 > Transition dipole moment: 0 -> 25 -3.282250e-03 1.448845e-02 -3.035368e-03 1.516252e-02 -8.342649e-03 3.682598e-02 -7.715138e-03 3.853928e-02 > Transition dipole moment: 0 -> 26 -5.521696e-03 1.921860e-01 -1.478389e-02 1.928329e-01 -1.403475e-02 4.884883e-01 -3.757690e-02 4.901324e-01 > Transition dipole moment: 0 -> 27 6.981320e-02 -5.255601e-03 6.848499e-05 7.001078e-02 1.774475e-01 -1.335841e-02 1.740715e-04 1.779497e-01 > Transition dipole moment: 0 -> 28 -9.921225e-04 -2.020736e-05 3.507665e-03 3.645329e-03 -2.521724e-03 -5.136201e-05 8.915596e-03 9.265505e-03 > Transition dipole moment: 0 -> 29 1.160744e-03 6.414024e-04 3.566945e-03 3.805499e-03 2.950316e-03 1.630283e-03 9.066272e-03 9.672615e-03 > Transition dipole moment: 0 -> 30 4.492327e-02 -1.521151e-02 5.124199e-03 4.770479e-02 1.141836e-01 -3.866380e-02 1.302442e-02 1.212535e-01 > Transition dipole moment: 0 -> 31 -9.321759e-04 6.751682e-03 -2.449069e-02 2.542141e-02 -2.369355e-03 1.716107e-02 -6.224913e-02 6.461478e-02 > Transition dipole moment: 0 -> 32 -1.782270e-02 -2.359528e-02 -7.219303e-03 3.043853e-02 -4.530080e-02 -5.997323e-02 -1.834964e-02 7.736705e-02 > Transition dipole moment: 0 -> 33 1.154141e-03 -1.135139e-02 5.445755e-02 5.564001e-02 2.933535e-03 -2.885236e-02 1.384173e-01 1.414228e-01 > Transition dipole moment: 0 -> 34 2.221513e-02 5.013146e-02 1.512743e-02 5.688158e-02 5.646523e-02 1.274215e-01 3.845011e-02 1.445786e-01 > Transition dipole moment: 0 -> 35 6.244143e-02 1.108171e-02 -8.121001e-03 6.393502e-02 1.587103e-01 2.816690e-02 -2.064153e-02 1.625066e-01 > Transition dipole moment: 0 -> 36 9.711700e-03 -1.088557e-02 3.267362e-02 3.578237e-02 2.468469e-02 -2.766835e-02 8.304808e-02 9.094974e-02 > Transition dipole moment: 0 -> 37 -2.561745e-02 3.762080e-02 2.151469e-02 5.034342e-02 -6.511307e-02 9.562255e-02 5.468490e-02 1.279602e-01 > Transition dipole moment: 0 -> 38 1.964767e-02 -3.136975e-02 1.572238e-02 4.021549e-02 4.993941e-02 -7.973396e-02 3.996230e-02 1.022176e-01 > Transition dipole moment: 0 -> 39 9.722874e-02 -2.838919e-03 3.317794e-03 9.732674e-02 2.471309e-01 -7.215814e-03 8.432993e-03 2.473800e-01 > Transition dipole moment: 0 -> 40 -2.104147e-02 2.859824e-03 2.171480e-02 3.037194e-02 -5.348208e-02 7.268948e-03 5.519354e-02 7.719778e-02 > Transition dipole moment: 0 -> 41 7.910380e-02 -2.063066e-02 -2.586070e-03 8.179072e-02 2.010618e-01 -5.243791e-02 -6.573136e-03 2.078913e-01 > Transition dipole moment: 0 -> 42 2.217253e-01 -1.860865e-02 -2.073122e-03 2.225145e-01 5.635697e-01 -4.729849e-02 -5.269351e-03 5.655756e-01 > Transition dipole moment: 0 -> 43 -4.376443e-02 2.850733e-03 9.483255e-04 4.386743e-02 -1.112381e-01 7.245843e-03 2.410404e-03 1.114999e-01 > Transition dipole moment: 0 -> 44 -1.399959e-03 3.148511e-03 7.325812e-02 7.333911e-02 -3.558340e-03 8.002717e-03 1.862036e-01 1.864095e-01 > Transition dipole moment: 0 -> 45 -9.694960e-03 8.802581e-02 3.099598e-03 8.861232e-02 -2.464213e-02 2.237393e-01 7.878395e-03 2.252301e-01 > Transition dipole moment: 0 -> 46 2.640563e-01 -2.961855e-03 1.769899e-03 2.640789e-01 6.711644e-01 -7.528287e-03 4.498635e-03 6.712217e-01 > Transition dipole moment: 0 -> 47 -6.170930e-02 -4.439059e-03 1.902896e-03 6.189801e-02 -1.568494e-01 -1.128296e-02 4.836680e-03 1.573291e-01 > Transition dipole moment: 0 -> 48 7.192595e-03 -1.677823e-03 -3.438814e-02 3.517233e-02 1.828176e-02 -4.264602e-03 -8.740596e-02 8.939917e-02 > Transition dipole moment: 0 -> 49 1.595773e-02 -3.504790e-02 2.229347e-03 3.857427e-02 4.056051e-02 -8.908289e-02 5.666437e-03 9.804603e-02 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 9.902341e-03 2.694586e-01 > Core repulsion: 2.670201e+01 7.266044e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): 1.273640e+01 3.465780e+02 > Total: 1.274631e+01 3.468474e+02 > Error: 3.446734e-04 9.379117e-03 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -1.134283e-04 3.779074e-02 -2.317123e-06 -6.002365e-05 1.999800e-02 -1.226169e-06 > Atom coordinates: 1 C 2.822995e+00 -2.834941e-02 3.779404e-03 1.493865e+00 -1.500186e-02 1.999974e-03 > Atom coordinates: 2 H -6.620592e-01 1.968592e+00 1.893275e-03 -3.503466e-01 1.041734e+00 1.001878e-03 > Atom coordinates: 3 H -6.962228e-01 -9.841447e-01 -1.739505e+00 -3.684252e-01 -5.207869e-01 -9.205066e-01 > Atom coordinates: 4 H -6.998327e-01 -9.847296e-01 1.704750e+00 -3.703355e-01 -5.210964e-01 9.021149e-01 > Atom coordinates: 5 H 3.500183e+00 9.833048e-01 -1.703177e+00 1.852217e+00 5.203425e-01 -9.012826e-01 > Atom coordinates: 6 H 3.458777e+00 9.908696e-01 1.720762e+00 1.830306e+00 5.243456e-01 9.105881e-01 > Atom coordinates: 7 H 3.515513e+00 -1.966813e+00 -1.539953e-06 1.860329e+00 -1.040793e+00 -8.149080e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.883317e-02 -9.611426e-04 -5.884575e-04 -2.402486e+00 -8.008595e-02 -4.903245e-02 > Atom momenta: 1 C 3.104059e-02 -8.954208e-04 -1.221007e-05 2.586416e+00 -7.460976e-02 -1.017388e-03 > Atom momenta: 2 H -1.396048e-02 2.553168e-02 7.567750e-05 -1.163238e+00 2.127394e+00 6.305728e-03 > Atom momenta: 3 H -1.309942e-02 -1.155482e-02 -2.040302e-02 -1.091492e+00 -9.627901e-01 -1.700055e+00 > Atom momenta: 4 H -1.351348e-02 -1.193804e-02 2.073634e-02 -1.125993e+00 -9.947212e-01 1.727828e+00 > Atom momenta: 5 H 1.277605e-02 1.379143e-02 -2.345982e-02 1.064548e+00 1.149153e+00 -1.954759e+00 > Atom momenta: 6 H 1.233001e-02 1.391722e-02 2.368430e-02 1.027382e+00 1.159634e+00 1.973464e+00 > Atom momenta: 7 H 1.325989e-02 -2.789091e-02 -3.280836e-05 1.104863e+00 -2.323974e+00 -2.733714e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -3.401792e+00 -9.256822e+01 > Energy of MO: 1 occ -2.915958e+00 -7.934790e+01 > Energy of MO: 2 occ -2.786223e+00 -7.581759e+01 > Energy of MO: 3 occ -2.781789e+00 -7.569693e+01 > Energy of MO: 4 occ -2.559374e+00 -6.964466e+01 > Energy of MO: 5 occ -2.293788e+00 -6.241764e+01 > Energy of MO: 6 occ -2.287088e+00 -6.223533e+01 > Energy of MO: 7 unocc -2.088078e+00 -5.681996e+01 > Energy of MO: 8 unocc -1.993681e+00 -5.425125e+01 > Energy of MO: 9 unocc -1.992852e+00 -5.422871e+01 > Energy of MO: 10 unocc -1.818192e+00 -4.947592e+01 > Energy of MO: 11 unocc -1.662327e+00 -4.523459e+01 > Energy of MO: 12 unocc -1.642945e+00 -4.470716e+01 > Energy of MO: 13 unocc -1.632809e+00 -4.443136e+01 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): 1.256560e+01 3.419301e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.666814e+01 7.256829e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.796205e-02 -1.110418e-02 -1.406953e-02 3.321341e-02 -7.107245e-02 -2.822402e-02 -3.576120e-02 8.442009e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389510e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795798e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 1.401298e-01 3.813156e+00 9.665402e-01 (6 -> 7) > Excitation energies: 2 1.477181e-01 4.019646e+00 2.930867e-02 (6 -> 7) > Excitation energies: 3 2.651542e-01 7.215272e+00 9.965078e-01 (6 -> 9) > Excitation energies: 4 2.676607e-01 7.283478e+00 9.376267e-01 (6 -> 8) > Excitation energies: 5 2.727541e-01 7.422076e+00 1.916011e-02 (6 -> 8) > Excitation energies: 6 2.755265e-01 7.497519e+00 9.609959e-01 (6 -> 10) > Excitation energies: 7 2.762624e-01 7.517543e+00 3.417793e-01 (6 -> 8) > Excitation energies: 8 2.842494e-01 7.734882e+00 2.249265e-01 (5 -> 7) > Excitation energies: 9 4.178124e-01 1.136934e+01 9.797264e-01 (6 -> 11) > Excitation energies: 10 4.269418e-01 1.161777e+01 -1.058155e-01 (5 -> 7) > Excitation energies: 11 4.422544e-01 1.203445e+01 5.210890e-02 (6 -> 12) > Excitation energies: 12 4.458867e-01 1.213329e+01 7.588659e-01 (6 -> 13) > Excitation energies: 13 4.534242e-01 1.233840e+01 7.128347e-01 (6 -> 12) > Excitation energies: 14 4.537892e-01 1.234833e+01 7.511013e-01 (5 -> 12) > Excitation energies: 15 5.479722e-01 1.491120e+01 1.054598e-02 (5 -> 13) > Excitation energies: 16 5.481345e-01 1.491562e+01 9.677319e-01 (4 -> 8) > Excitation energies: 17 5.875409e-01 1.598793e+01 4.263089e-01 (5 -> 13) > Excitation energies: 18 6.212678e-01 1.690569e+01 -6.285547e-01 (4 -> 10) > Excitation energies: 19 6.927376e-01 1.885050e+01 1.510569e-02 (6 -> 11) > Excitation energies: 20 6.971571e-01 1.897076e+01 1.515283e-02 (5 -> 11) > Excitation energies: 21 7.856870e-01 2.137980e+01 9.832694e-01 (4 -> 12) > Excitation energies: 22 7.874893e-01 2.142884e+01 8.904790e-03 (4 -> 11) > Excitation energies: 23 7.882865e-01 2.145054e+01 7.759635e-03 (6 -> 9) > Excitation energies: 24 7.919177e-01 2.154935e+01 9.467385e-03 (4 -> 12) > Excitation energies: 25 7.927027e-01 2.157071e+01 9.499790e-02 (4 -> 13) > Excitation energies: 26 7.936702e-01 2.159704e+01 9.629019e-01 (4 -> 13) > Excitation energies: 27 8.112906e-01 2.207652e+01 -5.969078e-02 (4 -> 10) > Excitation energies: 28 9.127634e-01 2.483775e+01 2.445014e-02 (4 -> 8) > Excitation energies: 29 9.130459e-01 2.484544e+01 5.312160e-02 (4 -> 11) > Excitation energies: 30 9.255129e-01 2.518469e+01 7.049391e-01 (4 -> 11) > Excitation energies: 31 9.601279e-01 2.612662e+01 9.987226e-01 (3 -> 10) > Excitation energies: 32 9.650848e-01 2.626151e+01 9.926154e-01 (2 -> 10) > Excitation energies: 33 1.115765e+00 3.036176e+01 9.987809e-01 (3 -> 11) > Excitation energies: 34 1.119770e+00 3.047073e+01 9.844668e-01 (2 -> 11) > Excitation energies: 35 1.128536e+00 3.070927e+01 8.345158e-01 (3 -> 12) > Excitation energies: 36 1.139213e+00 3.099981e+01 9.564035e-01 (2 -> 12) > Excitation energies: 37 1.144073e+00 3.113205e+01 7.591350e-01 (3 -> 13) > Excitation energies: 38 1.146687e+00 3.120319e+01 7.315856e-01 (2 -> 13) > Excitation energies: 39 1.181855e+00 3.216018e+01 3.893227e-01 (1 -> 10) > Excitation energies: 40 1.213674e+00 3.302602e+01 1.549221e-01 (4 -> 12) > Excitation energies: 41 1.221700e+00 3.324440e+01 -2.786352e-01 (1 -> 11) > Excitation energies: 42 1.235870e+00 3.362999e+01 -5.431475e-01 (1 -> 11) > Excitation energies: 43 1.306703e+00 3.555748e+01 9.974431e-01 (0 -> 7) > Excitation energies: 44 1.403658e+00 3.819579e+01 9.992188e-01 (0 -> 8) > Excitation energies: 45 1.404260e+00 3.821216e+01 9.991723e-01 (0 -> 9) > Excitation energies: 46 1.600478e+00 4.355156e+01 9.744169e-01 (0 -> 10) > Excitation energies: 47 1.718853e+00 4.677274e+01 9.911691e-01 (0 -> 11) > Excitation energies: 48 1.733070e+00 4.715960e+01 9.955412e-01 (0 -> 12) > Excitation energies: 49 1.743159e+00 4.743415e+01 9.950831e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 > Total dipole moment: 1 8.215257e+00 -1.851243e-01 9.482529e-03 8.217348e+00 2.088110e+01 -4.705392e-01 2.410219e-02 2.088642e+01 > Total dipole moment: 2 6.904887e+00 -1.583927e-01 8.649099e-04 6.906703e+00 1.755047e+01 -4.025942e-01 2.198382e-03 1.755509e+01 > Total dipole moment: 3 8.127281e+00 -1.737469e-01 6.236231e-03 8.129141e+00 2.065749e+01 -4.416207e-01 1.585092e-02 2.066222e+01 > Total dipole moment: 4 7.989887e+00 -1.828180e-01 7.617061e-03 7.991982e+00 2.030827e+01 -4.646772e-01 1.936064e-02 2.031360e+01 > Total dipole moment: 5 6.904441e+00 -1.583822e-01 8.611460e-04 6.906257e+00 1.754934e+01 -4.025675e-01 2.188815e-03 1.755396e+01 > Total dipole moment: 6 7.232825e+00 -1.755290e-01 1.620670e-03 7.234954e+00 1.838401e+01 -4.461502e-01 4.119333e-03 1.838942e+01 > Total dipole moment: 7 7.048515e+00 -1.618837e-01 1.749923e-03 7.050374e+00 1.791554e+01 -4.114674e-01 4.447860e-03 1.792027e+01 > Total dipole moment: 8 6.975307e+00 -1.591942e-01 9.656609e-04 6.977124e+00 1.772947e+01 -4.046313e-01 2.454466e-03 1.773408e+01 > Total dipole moment: 9 7.268995e+00 -2.755841e-01 -3.265692e-02 7.274291e+00 1.847595e+01 -7.004650e-01 -8.300564e-02 1.848941e+01 > Total dipole moment: 10 6.921416e+00 -1.605199e-01 7.698218e-04 6.923278e+00 1.759249e+01 -4.080010e-01 1.956692e-03 1.759722e+01 > Total dipole moment: 11 6.905583e+00 -1.593405e-01 8.423834e-04 6.907421e+00 1.755224e+01 -4.050034e-01 2.141126e-03 1.755692e+01 > Total dipole moment: 12 7.064123e+00 5.165461e-02 2.657857e-02 7.064362e+00 1.795521e+01 1.312930e-01 6.755600e-02 1.795582e+01 > Total dipole moment: 13 7.027237e+00 -3.307290e-01 -1.362263e-03 7.035016e+00 1.786146e+01 -8.406294e-01 -3.462528e-03 1.788123e+01 > Total dipole moment: 14 7.137633e+00 -2.118219e-01 1.053250e-02 7.140783e+00 1.814206e+01 -5.383977e-01 2.677094e-02 1.815006e+01 > Total dipole moment: 15 6.903735e+00 -1.583504e-01 8.605748e-04 6.905551e+00 1.754755e+01 -4.024866e-01 2.187363e-03 1.755216e+01 > Total dipole moment: 16 7.963307e+00 -1.915878e-01 1.007509e-04 7.965611e+00 2.024071e+01 -4.869677e-01 2.560832e-04 2.024657e+01 > Total dipole moment: 17 6.986456e+00 -1.407003e-01 6.482621e-03 6.987876e+00 1.775780e+01 -3.576245e-01 1.647718e-02 1.776141e+01 > Total dipole moment: 18 7.078664e+00 -1.507537e-01 4.124893e-03 7.080270e+00 1.799217e+01 -3.831778e-01 1.048443e-02 1.799626e+01 > Total dipole moment: 19 6.904002e+00 -1.584005e-01 8.494682e-04 6.905819e+00 1.754823e+01 -4.026141e-01 2.159133e-03 1.755285e+01 > Total dipole moment: 20 6.904004e+00 -1.583946e-01 8.468062e-04 6.905821e+00 1.754823e+01 -4.025990e-01 2.152367e-03 1.755285e+01 > Total dipole moment: 21 7.013286e+00 -5.103002e-01 -1.449593e-02 7.031841e+00 1.782600e+01 -1.297054e+00 -3.684497e-02 1.787316e+01 > Total dipole moment: 22 6.903783e+00 -1.583760e-01 8.546429e-04 6.905599e+00 1.754767e+01 -4.025516e-01 2.172286e-03 1.755229e+01 > Total dipole moment: 23 6.903776e+00 -1.583836e-01 8.567884e-04 6.905593e+00 1.754765e+01 -4.025711e-01 2.177739e-03 1.755227e+01 > Total dipole moment: 24 6.903792e+00 -1.583775e-01 8.572817e-04 6.905608e+00 1.754769e+01 -4.025556e-01 2.178993e-03 1.755231e+01 > Total dipole moment: 25 6.905563e+00 -1.552907e-01 1.145943e-03 6.907309e+00 1.755219e+01 -3.947096e-01 2.912698e-03 1.755663e+01 > Total dipole moment: 26 7.073886e+00 1.692814e-01 3.291835e-02 7.075988e+00 1.798003e+01 4.302705e-01 8.367011e-02 1.798537e+01 > Total dipole moment: 27 6.907551e+00 -1.585215e-01 8.017560e-04 6.909369e+00 1.755725e+01 -4.029215e-01 2.037861e-03 1.756187e+01 > Total dipole moment: 28 6.904600e+00 -1.585307e-01 8.317793e-04 6.906420e+00 1.754975e+01 -4.029448e-01 2.114173e-03 1.755437e+01 > Total dipole moment: 29 6.905376e+00 -1.587806e-01 7.388395e-04 6.907202e+00 1.755172e+01 -4.035802e-01 1.877943e-03 1.755636e+01 > Total dipole moment: 30 7.066348e+00 -2.136605e-01 -1.848578e-02 7.069602e+00 1.796087e+01 -5.430709e-01 -4.698618e-02 1.796914e+01 > Total dipole moment: 31 6.207801e+00 -1.520079e-01 -5.027170e-03 6.209664e+00 1.577866e+01 -3.863655e-01 -1.277779e-02 1.578339e+01 > Total dipole moment: 32 6.217682e+00 -1.475375e-01 -4.258050e-03 6.219433e+00 1.580377e+01 -3.750030e-01 -1.082289e-02 1.580823e+01 > Total dipole moment: 33 6.299650e+00 -2.573611e-01 -4.082600e-02 6.305037e+00 1.601212e+01 -6.541469e-01 -1.037694e-01 1.602581e+01 > Total dipole moment: 34 6.310897e+00 -2.526670e-01 -3.896885e-02 6.316073e+00 1.604070e+01 -6.422157e-01 -9.904895e-02 1.605386e+01 > Total dipole moment: 35 6.303399e+00 -3.720704e-01 -7.332558e-03 6.314375e+00 1.602165e+01 -9.457089e-01 -1.863751e-02 1.604954e+01 > Total dipole moment: 36 6.160930e+00 -4.754700e-01 -1.129513e-02 6.179260e+00 1.565952e+01 -1.208524e+00 -2.870937e-02 1.570612e+01 > Total dipole moment: 37 6.234563e+00 1.144217e-01 3.031750e-02 6.235687e+00 1.584668e+01 2.908311e-01 7.705942e-02 1.584954e+01 > Total dipole moment: 38 6.231373e+00 1.870358e-01 3.585076e-02 6.234283e+00 1.583857e+01 4.753978e-01 9.112357e-02 1.584597e+01 > Total dipole moment: 39 6.783235e+00 -1.505670e-01 -8.441393e-04 6.784906e+00 1.724127e+01 -3.827033e-01 -2.145589e-03 1.724551e+01 > Total dipole moment: 40 6.902010e+00 -1.682911e-01 5.700925e-05 6.904062e+00 1.754316e+01 -4.277533e-01 1.449031e-04 1.754838e+01 > Total dipole moment: 41 6.868849e+00 -1.606674e-01 -1.742763e-03 6.870728e+00 1.745888e+01 -4.083758e-01 -4.429663e-03 1.746365e+01 > Total dipole moment: 42 6.644530e+00 -1.361691e-01 -7.300892e-03 6.645930e+00 1.688872e+01 -3.461073e-01 -1.855702e-02 1.689227e+01 > Total dipole moment: 43 7.495341e+00 -1.692988e-01 3.043169e-03 7.497253e+00 1.905126e+01 -4.303147e-01 7.734964e-03 1.905612e+01 > Total dipole moment: 44 7.327501e+00 -1.681310e-01 1.647833e-03 7.329430e+00 1.862465e+01 -4.273465e-01 4.188376e-03 1.862956e+01 > Total dipole moment: 45 7.324907e+00 -1.558015e-01 -6.220173e-04 7.326563e+00 1.861806e+01 -3.960081e-01 -1.581011e-03 1.862227e+01 > Total dipole moment: 46 6.392639e+00 -1.572292e-01 -5.368428e-03 6.394575e+00 1.624847e+01 -3.996368e-01 -1.364519e-02 1.625339e+01 > Total dipole moment: 47 6.454709e+00 -2.594861e-01 -4.053048e-02 6.460050e+00 1.640624e+01 -6.595481e-01 -1.030182e-01 1.641981e+01 > Total dipole moment: 48 6.310243e+00 -4.958049e-01 -1.317201e-02 6.329705e+00 1.603904e+01 -1.260211e+00 -3.347992e-02 1.608851e+01 > Total dipole moment: 49 6.372593e+00 2.249212e-01 3.855824e-02 6.376678e+00 1.619752e+01 5.716928e-01 9.800528e-02 1.620790e+01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 > Electronic dipole moment: 1 8.243219e+00 -1.740201e-01 2.355206e-02 8.245089e+00 2.095218e+01 -4.423152e-01 5.986339e-02 2.095693e+01 > Electronic dipole moment: 2 6.932849e+00 -1.472885e-01 1.493444e-02 6.934429e+00 1.762155e+01 -3.743702e-01 3.795958e-02 1.762556e+01 > Electronic dipole moment: 3 8.155243e+00 -1.626427e-01 2.030577e-02 8.156890e+00 2.072856e+01 -4.133967e-01 5.161212e-02 2.073275e+01 > Electronic dipole moment: 4 8.017849e+00 -1.717139e-01 2.168659e-02 8.019717e+00 2.037934e+01 -4.364532e-01 5.512184e-02 2.038409e+01 > Electronic dipole moment: 5 6.932403e+00 -1.472780e-01 1.493068e-02 6.933983e+00 1.762041e+01 -3.743434e-01 3.795001e-02 1.762443e+01 > Electronic dipole moment: 6 7.260787e+00 -1.644248e-01 1.569020e-02 7.262665e+00 1.845508e+01 -4.179262e-01 3.988053e-02 1.845986e+01 > Electronic dipole moment: 7 7.076477e+00 -1.507795e-01 1.581946e-02 7.078101e+00 1.798662e+01 -3.832433e-01 4.020906e-02 1.799074e+01 > Electronic dipole moment: 8 7.003269e+00 -1.480900e-01 1.503519e-02 7.004851e+00 1.780054e+01 -3.764073e-01 3.821566e-02 1.780456e+01 > Electronic dipole moment: 9 7.296957e+00 -2.644799e-01 -1.858739e-02 7.301773e+00 1.854702e+01 -6.722409e-01 -4.724444e-02 1.855926e+01 > Electronic dipole moment: 10 6.949379e+00 -1.494157e-01 1.483936e-02 6.951000e+00 1.766356e+01 -3.797770e-01 3.771789e-02 1.766768e+01 > Electronic dipole moment: 11 6.933545e+00 -1.482364e-01 1.491192e-02 6.935145e+00 1.762332e+01 -3.767793e-01 3.790232e-02 1.762739e+01 > Electronic dipole moment: 12 7.092085e+00 6.275880e-02 4.064811e-02 7.092479e+00 1.802629e+01 1.595170e-01 1.033172e-01 1.802729e+01 > Electronic dipole moment: 13 7.055199e+00 -3.196248e-01 1.270727e-02 7.062447e+00 1.793253e+01 -8.124053e-01 3.229867e-02 1.795095e+01 > Electronic dipole moment: 14 7.165595e+00 -2.007177e-01 2.460203e-02 7.168447e+00 1.821313e+01 -5.101737e-01 6.253214e-02 1.822038e+01 > Electronic dipole moment: 15 6.931697e+00 -1.472462e-01 1.493011e-02 6.933277e+00 1.761862e+01 -3.742626e-01 3.794856e-02 1.762264e+01 > Electronic dipole moment: 16 7.991269e+00 -1.804836e-01 1.417028e-02 7.993319e+00 2.031178e+01 -4.587437e-01 3.601728e-02 2.031700e+01 > Electronic dipole moment: 17 7.014418e+00 -1.295961e-01 2.055216e-02 7.015645e+00 1.782888e+01 -3.294005e-01 5.223838e-02 1.783200e+01 > Electronic dipole moment: 18 7.106626e+00 -1.396495e-01 1.819443e-02 7.108021e+00 1.806325e+01 -3.549538e-01 4.624563e-02 1.806679e+01 > Electronic dipole moment: 19 6.931965e+00 -1.472964e-01 1.491900e-02 6.933545e+00 1.761930e+01 -3.743901e-01 3.792033e-02 1.762332e+01 > Electronic dipole moment: 20 6.931966e+00 -1.472904e-01 1.491634e-02 6.933547e+00 1.761930e+01 -3.743749e-01 3.791356e-02 1.762332e+01 > Electronic dipole moment: 21 7.041248e+00 -4.991960e-01 -4.263912e-04 7.058921e+00 1.789707e+01 -1.268830e+00 -1.083779e-03 1.794199e+01 > Electronic dipole moment: 22 6.931745e+00 -1.472718e-01 1.492418e-02 6.933325e+00 1.761874e+01 -3.743276e-01 3.793348e-02 1.762276e+01 > Electronic dipole moment: 23 6.931738e+00 -1.472794e-01 1.492632e-02 6.933319e+00 1.761872e+01 -3.743470e-01 3.793893e-02 1.762274e+01 > Electronic dipole moment: 24 6.931754e+00 -1.472734e-01 1.492682e-02 6.933334e+00 1.761876e+01 -3.743316e-01 3.794019e-02 1.762278e+01 > Electronic dipole moment: 25 6.933525e+00 -1.441865e-01 1.521548e-02 6.935040e+00 1.762327e+01 -3.664855e-01 3.867389e-02 1.762712e+01 > Electronic dipole moment: 26 7.101848e+00 1.803856e-01 4.698788e-02 7.104294e+00 1.805110e+01 4.584946e-01 1.194313e-01 1.805732e+01 > Electronic dipole moment: 27 6.935513e+00 -1.474173e-01 1.487129e-02 6.937095e+00 1.762832e+01 -3.746975e-01 3.779906e-02 1.763234e+01 > Electronic dipole moment: 28 6.932562e+00 -1.474265e-01 1.490131e-02 6.934145e+00 1.762082e+01 -3.747208e-01 3.787537e-02 1.762484e+01 > Electronic dipole moment: 29 6.933338e+00 -1.476764e-01 1.480837e-02 6.934927e+00 1.762279e+01 -3.753562e-01 3.763914e-02 1.762683e+01 > Electronic dipole moment: 30 7.094310e+00 -2.025563e-01 -4.416246e-03 7.097203e+00 1.803194e+01 -5.148469e-01 -1.122498e-02 1.803929e+01 > Electronic dipole moment: 31 6.235763e+00 -1.409037e-01 9.042364e-03 6.237361e+00 1.584973e+01 -3.581415e-01 2.298340e-02 1.585379e+01 > Electronic dipole moment: 32 6.245644e+00 -1.364333e-01 9.811484e-03 6.247142e+00 1.587485e+01 -3.467790e-01 2.493831e-02 1.587865e+01 > Electronic dipole moment: 33 6.327612e+00 -2.462569e-01 -2.675647e-02 6.332459e+00 1.608319e+01 -6.259228e-01 -6.800817e-02 1.609551e+01 > Electronic dipole moment: 34 6.338859e+00 -2.415629e-01 -2.489931e-02 6.343509e+00 1.611178e+01 -6.139916e-01 -6.328775e-02 1.612359e+01 > Electronic dipole moment: 35 6.331361e+00 -3.609662e-01 6.736976e-03 6.341647e+00 1.609272e+01 -9.174848e-01 1.712369e-02 1.611886e+01 > Electronic dipole moment: 36 6.188892e+00 -4.643658e-01 2.774400e-03 6.206289e+00 1.573060e+01 -1.180300e+00 7.051823e-03 1.577482e+01 > Electronic dipole moment: 37 6.262525e+00 1.255259e-01 4.438704e-02 6.263941e+00 1.591776e+01 3.190551e-01 1.128206e-01 1.592135e+01 > Electronic dipole moment: 38 6.259335e+00 1.981400e-01 4.992030e-02 6.262670e+00 1.590965e+01 5.036218e-01 1.268848e-01 1.591812e+01 > Electronic dipole moment: 39 6.811197e+00 -1.394628e-01 1.322539e-02 6.812638e+00 1.731234e+01 -3.544793e-01 3.361561e-02 1.731600e+01 > Electronic dipole moment: 40 6.929972e+00 -1.571869e-01 1.412654e-02 6.931769e+00 1.761424e+01 -3.995293e-01 3.590610e-02 1.761880e+01 > Electronic dipole moment: 41 6.896811e+00 -1.495632e-01 1.232677e-02 6.898443e+00 1.752995e+01 -3.801518e-01 3.133153e-02 1.753410e+01 > Electronic dipole moment: 42 6.672492e+00 -1.250649e-01 6.768642e-03 6.673668e+00 1.695979e+01 -3.178833e-01 1.720418e-02 1.696278e+01 > Electronic dipole moment: 43 7.523303e+00 -1.581946e-01 1.711270e-02 7.524985e+00 1.912233e+01 -4.020906e-01 4.349616e-02 1.912661e+01 > Electronic dipole moment: 44 7.355463e+00 -1.570268e-01 1.571737e-02 7.357156e+00 1.869573e+01 -3.991225e-01 3.994957e-02 1.870003e+01 > Electronic dipole moment: 45 7.352869e+00 -1.446974e-01 1.344752e-02 7.354305e+00 1.868913e+01 -3.677841e-01 3.418018e-02 1.869278e+01 > Electronic dipole moment: 46 6.420601e+00 -1.461250e-01 8.701106e-03 6.422270e+00 1.631954e+01 -3.714127e-01 2.211601e-02 1.632378e+01 > Electronic dipole moment: 47 6.482671e+00 -2.483819e-01 -2.646095e-02 6.487482e+00 1.647731e+01 -6.313240e-01 -6.725703e-02 1.648954e+01 > Electronic dipole moment: 48 6.338205e+00 -4.847007e-01 8.975221e-04 6.356712e+00 1.611011e+01 -1.231987e+00 2.281274e-03 1.615715e+01 > Electronic dipole moment: 49 6.400555e+00 2.360254e-01 5.262777e-02 6.405122e+00 1.626859e+01 5.999169e-01 1.337665e-01 1.628020e+01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 -1.077070e-03 3.812321e-04 7.032135e-03 7.124349e-03 -2.737638e-03 9.689955e-04 1.787391e-02 1.810829e-02 > Transition dipole moment: 0 -> 2 2.469779e-06 1.028338e-05 2.125946e-04 2.128575e-04 6.277553e-06 2.613776e-05 5.403616e-04 5.410298e-04 > Transition dipole moment: 0 -> 3 -3.053177e-02 -4.694410e-03 6.152195e-03 3.149724e-02 -7.760403e-02 -1.193200e-02 1.563732e-02 8.005801e-02 > Transition dipole moment: 0 -> 4 -1.356662e-01 4.641565e-03 1.915567e-03 1.357591e-01 -3.448292e-01 1.179768e-02 4.868886e-03 3.450653e-01 > Transition dipole moment: 0 -> 5 -2.162948e-03 1.948434e-04 2.865492e-04 2.190529e-03 -5.497666e-03 4.952427e-04 7.283355e-04 5.567770e-03 > Transition dipole moment: 0 -> 6 -7.765530e-03 -1.254082e-02 -1.692010e-01 1.698428e-01 -1.973801e-02 -3.187560e-02 -4.300662e-01 4.316973e-01 > Transition dipole moment: 0 -> 7 -4.737460e-02 8.852719e-03 -4.146623e-03 4.837270e-02 -1.204142e-01 2.250137e-02 -1.053967e-02 1.229512e-01 > Transition dipole moment: 0 -> 8 1.511795e-04 2.629413e-03 8.255587e-03 8.665529e-03 3.842601e-04 6.683303e-03 2.098361e-02 2.202558e-02 > Transition dipole moment: 0 -> 9 -1.128908e-02 2.313150e-02 4.643135e-01 4.650264e-01 -2.869398e-02 5.879442e-02 1.180168e+00 1.181980e+00 > Transition dipole moment: 0 -> 10 2.864274e-03 2.099805e-02 2.550754e-02 3.316258e-02 7.280260e-03 5.337172e-02 6.483371e-02 8.429088e-02 > Transition dipole moment: 0 -> 11 1.214073e-02 1.374935e-02 6.006894e-04 1.835219e-02 3.085867e-02 3.494736e-02 1.526800e-03 4.664661e-02 > Transition dipole moment: 0 -> 12 -4.236499e-03 -4.921397e-02 1.572701e-01 1.648449e-01 -1.076811e-02 -1.250894e-01 3.997408e-01 4.189941e-01 > Transition dipole moment: 0 -> 13 6.501234e-02 1.889261e-01 1.030123e-01 2.247915e-01 1.652449e-01 4.802025e-01 2.618312e-01 5.713632e-01 > Transition dipole moment: 0 -> 14 -7.322160e-03 -1.536382e-01 3.469437e-01 3.795105e-01 -1.861108e-02 -3.905094e-01 8.818431e-01 9.646197e-01 > Transition dipole moment: 0 -> 15 6.675984e-04 -1.914657e-03 -3.827996e-04 2.063524e-03 1.696866e-03 -4.866573e-03 -9.729797e-04 5.244957e-03 > Transition dipole moment: 0 -> 16 7.112541e-04 -1.558998e-03 8.271022e-02 8.272797e-02 1.807828e-03 -3.962579e-03 2.102285e-01 2.102736e-01 > Transition dipole moment: 0 -> 17 9.488017e-02 -6.560346e-03 -1.164968e-03 9.511384e-02 2.411614e-01 -1.667474e-02 -2.961053e-03 2.417553e-01 > Transition dipole moment: 0 -> 18 5.539025e-01 -1.623526e-02 1.292289e-04 5.541404e-01 1.407880e+00 -4.126593e-02 3.284672e-04 1.408485e+00 > Transition dipole moment: 0 -> 19 -4.396134e-04 -1.420893e-03 4.403838e-03 4.648224e-03 -1.117386e-03 -3.611551e-03 1.119344e-02 1.181461e-02 > Transition dipole moment: 0 -> 20 -4.614888e-03 4.907799e-03 1.044537e-03 6.817239e-03 -1.172988e-02 1.247438e-02 2.654948e-03 1.732770e-02 > Transition dipole moment: 0 -> 21 -5.476240e-03 1.616061e-02 1.754332e-01 1.762611e-01 -1.391922e-02 4.107619e-02 4.459069e-01 4.480111e-01 > Transition dipole moment: 0 -> 22 -1.909874e-03 1.836492e-03 -2.088732e-04 2.657809e-03 -4.854417e-03 4.667899e-03 -5.309028e-04 6.755479e-03 > Transition dipole moment: 0 -> 23 2.904065e-04 -4.558609e-04 1.278966e-03 1.388488e-03 7.381399e-04 -1.158683e-03 3.250808e-03 3.529185e-03 > Transition dipole moment: 0 -> 24 -8.779237e-04 2.337690e-03 2.481857e-03 3.520676e-03 -2.231460e-03 5.941815e-03 6.308253e-03 8.948667e-03 > Transition dipole moment: 0 -> 25 -3.453144e-03 2.019750e-02 -3.382600e-03 2.076789e-02 -8.777018e-03 5.133694e-02 -8.597714e-03 5.278672e-02 > Transition dipole moment: 0 -> 26 -5.432627e-03 1.916400e-01 -1.466693e-02 1.922772e-01 -1.380836e-02 4.871004e-01 -3.727962e-02 4.887200e-01 > Transition dipole moment: 0 -> 27 6.975410e-02 -5.156487e-03 6.922851e-05 6.994447e-02 1.772973e-01 -1.310649e-02 1.759614e-04 1.777811e-01 > Transition dipole moment: 0 -> 28 -9.354153e-04 -2.614441e-05 3.529019e-03 3.650981e-03 -2.377589e-03 -6.645247e-05 8.969874e-03 9.279870e-03 > Transition dipole moment: 0 -> 29 1.070638e-03 6.663606e-04 3.526050e-03 3.744774e-03 2.721290e-03 1.693720e-03 8.962328e-03 9.518268e-03 > Transition dipole moment: 0 -> 30 4.424993e-02 -1.517736e-02 5.099231e-03 4.705753e-02 1.124721e-01 -3.857702e-02 1.296095e-02 1.196083e-01 > Transition dipole moment: 0 -> 31 -9.229369e-04 6.762046e-03 -2.454282e-02 2.547404e-02 -2.345872e-03 1.718741e-02 -6.238163e-02 6.474857e-02 > Transition dipole moment: 0 -> 32 -1.771487e-02 -2.365960e-02 -7.223570e-03 3.042652e-02 -4.502671e-02 -6.013673e-02 -1.836049e-02 7.733653e-02 > Transition dipole moment: 0 -> 33 1.170774e-03 -1.126516e-02 5.435789e-02 5.552526e-02 2.975811e-03 -2.863319e-02 1.381640e-01 1.411312e-01 > Transition dipole moment: 0 -> 34 2.255524e-02 5.005325e-02 1.506652e-02 5.693037e-02 5.732972e-02 1.272227e-01 3.829528e-02 1.447026e-01 > Transition dipole moment: 0 -> 35 6.242468e-02 1.087139e-02 -8.223167e-03 6.389560e-02 1.586677e-01 2.763232e-02 -2.090121e-02 1.624065e-01 > Transition dipole moment: 0 -> 36 9.697395e-03 -1.087432e-02 3.263823e-02 3.574275e-02 2.464832e-02 -2.763977e-02 8.295812e-02 9.084903e-02 > Transition dipole moment: 0 -> 37 -2.566501e-02 3.764235e-02 2.141093e-02 5.033952e-02 -6.523396e-02 9.567734e-02 5.442116e-02 1.279503e-01 > Transition dipole moment: 0 -> 38 1.969527e-02 -3.140030e-02 1.567191e-02 4.024291e-02 5.006040e-02 -7.981163e-02 3.983403e-02 1.022873e-01 > Transition dipole moment: 0 -> 39 9.648616e-02 -2.787609e-03 3.309712e-03 9.658315e-02 2.452434e-01 -7.085398e-03 8.412450e-03 2.454899e-01 > Transition dipole moment: 0 -> 40 -2.107345e-02 2.852702e-03 2.175116e-02 3.041942e-02 -5.356337e-02 7.250846e-03 5.528594e-02 7.731846e-02 > Transition dipole moment: 0 -> 41 7.952223e-02 -2.061286e-02 -2.621619e-03 8.219214e-02 2.021254e-01 -5.239267e-02 -6.663493e-03 2.089116e-01 > Transition dipole moment: 0 -> 42 2.201735e-01 -1.869439e-02 -2.076192e-03 2.209755e-01 5.596254e-01 -4.751641e-02 -5.277154e-03 5.616638e-01 > Transition dipole moment: 0 -> 43 -4.367475e-02 2.854615e-03 9.494814e-04 4.377824e-02 -1.110102e-01 7.255710e-03 2.413342e-03 1.112732e-01 > Transition dipole moment: 0 -> 44 -1.391725e-03 3.118594e-03 7.318562e-02 7.326525e-02 -3.537413e-03 7.926676e-03 1.860193e-01 1.862217e-01 > Transition dipole moment: 0 -> 45 -9.656598e-03 8.792484e-02 3.157249e-03 8.850986e-02 -2.454463e-02 2.234827e-01 8.024929e-03 2.249697e-01 > Transition dipole moment: 0 -> 46 2.635831e-01 -2.961492e-03 1.765364e-03 2.636057e-01 6.699616e-01 -7.527362e-03 4.487108e-03 6.700189e-01 > Transition dipole moment: 0 -> 47 -6.079669e-02 -4.466810e-03 1.892767e-03 6.098994e-02 -1.545298e-01 -1.135350e-02 4.810934e-03 1.550210e-01 > Transition dipole moment: 0 -> 48 7.178048e-03 -1.649578e-03 -3.422288e-02 3.500644e-02 1.824478e-02 -4.192811e-03 -8.698590e-02 8.897752e-02 > Transition dipole moment: 0 -> 49 1.590115e-02 -3.488209e-02 2.207944e-03 3.839899e-02 4.041671e-02 -8.866146e-02 5.612035e-03 9.760051e-02 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 3.951928e-02 1.075383e+00 > Core repulsion: 2.666814e+01 7.256829e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): 1.270573e+01 3.457432e+02 > Total: 1.274525e+01 3.468186e+02 > Error: 1.404046e-03 3.820633e-02 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -4.537350e-04 3.777940e-02 -9.260299e-06 -2.401062e-04 1.999200e-02 -4.900339e-06 > Atom coordinates: 1 C 2.823361e+00 -2.835998e-02 3.779260e-03 1.494058e+00 -1.500746e-02 1.999898e-03 > Atom coordinates: 2 H -6.640229e-01 1.972183e+00 1.903922e-03 -3.513858e-01 1.043634e+00 1.007512e-03 > Atom coordinates: 3 H -6.980655e-01 -9.857700e-01 -1.742375e+00 -3.694003e-01 -5.216470e-01 -9.220253e-01 > Atom coordinates: 4 H -7.017336e-01 -9.864088e-01 1.707667e+00 -3.713414e-01 -5.219850e-01 9.036584e-01 > Atom coordinates: 5 H 3.501980e+00 9.852447e-01 -1.706477e+00 1.853168e+00 5.213690e-01 -9.030288e-01 > Atom coordinates: 6 H 3.460512e+00 9.928272e-01 1.724094e+00 1.831224e+00 5.253815e-01 9.123511e-01 > Atom coordinates: 7 H 3.517378e+00 -1.970736e+00 -6.154393e-06 1.861316e+00 -1.042869e+00 -3.256764e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965596e-04 7.459748e-01 2.121217e-03 5.273566e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -5.767180e-02 -1.916472e-03 -1.174841e-03 -4.805427e+00 -1.596875e-01 -9.789207e-02 > Atom momenta: 1 C 6.209737e-02 -1.792619e-03 -2.405785e-05 5.174182e+00 -1.493676e-01 -2.004589e-03 > Atom momenta: 2 H -2.789436e-02 5.099998e-02 1.513493e-04 -2.324261e+00 4.249507e+00 1.261098e-02 > Atom momenta: 3 H -2.617546e-02 -2.308232e-02 -4.075997e-02 -2.181035e+00 -1.923304e+00 -3.396271e+00 > Atom momenta: 4 H -2.700221e-02 -2.384696e-02 4.142468e-02 -2.249923e+00 -1.987017e+00 3.451657e+00 > Atom momenta: 5 H 2.552403e-02 2.754898e-02 -4.686216e-02 2.126756e+00 2.295482e+00 -3.904728e+00 > Atom momenta: 6 H 2.463315e-02 2.780016e-02 4.731050e-02 2.052525e+00 2.316411e+00 3.942085e+00 > Atom momenta: 7 H 2.648928e-02 -5.571074e-02 -6.550167e-05 2.207184e+00 -4.642024e+00 -5.457840e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -3.397477e+00 -9.245079e+01 > Energy of MO: 1 occ -2.913132e+00 -7.927099e+01 > Energy of MO: 2 occ -2.783910e+00 -7.575464e+01 > Energy of MO: 3 occ -2.779491e+00 -7.563441e+01 > Energy of MO: 4 occ -2.557143e+00 -6.958397e+01 > Energy of MO: 5 occ -2.291400e+00 -6.235267e+01 > Energy of MO: 6 occ -2.284728e+00 -6.217111e+01 > Energy of MO: 7 unocc -2.086175e+00 -5.676818e+01 > Energy of MO: 8 unocc -1.992264e+00 -5.421270e+01 > Energy of MO: 9 unocc -1.991427e+00 -5.418993e+01 > Energy of MO: 10 unocc -1.816693e+00 -4.943514e+01 > Energy of MO: 11 unocc -1.660903e+00 -4.519583e+01 > Energy of MO: 12 unocc -1.641988e+00 -4.468112e+01 > Energy of MO: 13 unocc -1.631873e+00 -4.440589e+01 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): 1.251494e+01 3.405516e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.661203e+01 7.241559e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.830721e-02 -1.081540e-02 -1.397623e-02 3.337074e-02 -7.194978e-02 -2.749001e-02 -3.552405e-02 8.481998e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404633e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796471e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 1.399530e-01 3.808346e+00 9.664333e-01 (6 -> 7) > Excitation energies: 2 1.475099e-01 4.013980e+00 2.921489e-02 (6 -> 7) > Excitation energies: 3 2.643266e-01 7.192749e+00 9.965302e-01 (6 -> 9) > Excitation energies: 4 2.668099e-01 7.260326e+00 9.379959e-01 (6 -> 8) > Excitation energies: 5 2.718823e-01 7.398352e+00 1.919698e-02 (6 -> 8) > Excitation energies: 6 2.747509e-01 7.476413e+00 9.606600e-01 (6 -> 10) > Excitation energies: 7 2.753714e-01 7.493297e+00 3.405993e-01 (6 -> 8) > Excitation energies: 8 2.834423e-01 7.712920e+00 2.252557e-01 (5 -> 7) > Excitation energies: 9 4.169126e-01 1.134486e+01 9.795122e-01 (6 -> 11) > Excitation energies: 10 4.260127e-01 1.159249e+01 -1.060770e-01 (5 -> 7) > Excitation energies: 11 4.419714e-01 1.202675e+01 -5.450064e-02 (6 -> 12) > Excitation energies: 12 4.446358e-01 1.209925e+01 7.581472e-01 (6 -> 13) > Excitation energies: 13 4.521747e-01 1.230440e+01 7.121579e-01 (6 -> 12) > Excitation energies: 14 4.525339e-01 1.231417e+01 7.502035e-01 (5 -> 12) > Excitation energies: 15 5.471800e-01 1.488964e+01 1.063712e-02 (5 -> 13) > Excitation energies: 16 5.473345e-01 1.489385e+01 9.652615e-01 (4 -> 8) > Excitation energies: 17 5.861748e-01 1.595075e+01 4.273678e-01 (5 -> 13) > Excitation energies: 18 6.205089e-01 1.688504e+01 -6.295213e-01 (4 -> 10) > Excitation energies: 19 6.923526e-01 1.884002e+01 1.504659e-02 (6 -> 11) > Excitation energies: 20 6.967566e-01 1.895986e+01 1.508772e-02 (5 -> 11) > Excitation energies: 21 7.841460e-01 2.133787e+01 9.831259e-01 (4 -> 12) > Excitation energies: 22 7.866132e-01 2.140501e+01 9.097162e-03 (4 -> 11) > Excitation energies: 23 7.874186e-01 2.142692e+01 7.717089e-03 (6 -> 9) > Excitation energies: 24 7.910260e-01 2.152509e+01 1.538564e-02 (4 -> 13) > Excitation energies: 25 7.917976e-01 2.154608e+01 2.969138e-01 (4 -> 13) > Excitation energies: 26 7.921253e-01 2.155500e+01 9.202938e-01 (4 -> 13) > Excitation energies: 27 8.105015e-01 2.205505e+01 -5.973480e-02 (4 -> 10) > Excitation energies: 28 9.114093e-01 2.480091e+01 2.453677e-02 (4 -> 8) > Excitation energies: 29 9.117020e-01 2.480887e+01 5.208843e-02 (4 -> 11) > Excitation energies: 30 9.245266e-01 2.515785e+01 7.040632e-01 (4 -> 11) > Excitation energies: 31 9.593461e-01 2.610534e+01 9.987302e-01 (3 -> 10) > Excitation energies: 32 9.642823e-01 2.623967e+01 9.927082e-01 (2 -> 10) > Excitation energies: 33 1.114908e+00 3.033845e+01 9.987878e-01 (3 -> 11) > Excitation energies: 34 1.118883e+00 3.044661e+01 9.831827e-01 (2 -> 11) > Excitation energies: 35 1.127242e+00 3.067407e+01 8.343719e-01 (3 -> 12) > Excitation energies: 36 1.137879e+00 3.096352e+01 9.568490e-01 (2 -> 12) > Excitation energies: 37 1.142737e+00 3.109570e+01 7.595932e-01 (3 -> 13) > Excitation energies: 38 1.145338e+00 3.116648e+01 7.320328e-01 (2 -> 13) > Excitation energies: 39 1.180879e+00 3.213360e+01 3.897835e-01 (1 -> 10) > Excitation energies: 40 1.212041e+00 3.298159e+01 1.552727e-01 (4 -> 12) > Excitation energies: 41 1.220018e+00 3.319863e+01 -2.838190e-01 (1 -> 11) > Excitation energies: 42 1.233855e+00 3.357517e+01 -5.402018e-01 (1 -> 11) > Excitation energies: 43 1.304337e+00 3.549310e+01 9.974414e-01 (0 -> 7) > Excitation energies: 44 1.400779e+00 3.811744e+01 9.992452e-01 (0 -> 8) > Excitation energies: 45 1.401389e+00 3.813404e+01 9.991988e-01 (0 -> 9) > Excitation energies: 46 1.597642e+00 4.347440e+01 9.745124e-01 (0 -> 10) > Excitation energies: 47 1.715892e+00 4.669218e+01 9.912609e-01 (0 -> 11) > Excitation energies: 48 1.729765e+00 4.706969e+01 9.955192e-01 (0 -> 12) > Excitation energies: 49 1.739837e+00 4.734375e+01 9.950620e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 > Total dipole moment: 1 8.220513e+00 -1.847936e-01 9.590864e-03 8.222595e+00 2.089446e+01 -4.696985e-01 2.437755e-02 2.089976e+01 > Total dipole moment: 2 6.911988e+00 -1.581320e-01 9.845701e-04 6.913796e+00 1.756852e+01 -4.019315e-01 2.502528e-03 1.757312e+01 > Total dipole moment: 3 8.134304e+00 -1.735358e-01 6.351509e-03 8.136157e+00 2.067534e+01 -4.410841e-01 1.614393e-02 2.068005e+01 > Total dipole moment: 4 7.997735e+00 -1.825592e-01 7.734506e-03 7.999822e+00 2.032822e+01 -4.640193e-01 1.965916e-02 2.033352e+01 > Total dipole moment: 5 6.911553e+00 -1.581217e-01 9.808708e-04 6.913361e+00 1.756742e+01 -4.019055e-01 2.493125e-03 1.757201e+01 > Total dipole moment: 6 7.236035e+00 -1.752737e-01 1.679585e-03 7.238157e+00 1.839217e+01 -4.455013e-01 4.269081e-03 1.839756e+01 > Total dipole moment: 7 7.054778e+00 -1.616044e-01 1.863632e-03 7.056629e+00 1.793146e+01 -4.107575e-01 4.736881e-03 1.793616e+01 > Total dipole moment: 8 6.982522e+00 -1.589329e-01 1.085349e-03 6.984331e+00 1.774781e+01 -4.039673e-01 2.758683e-03 1.775240e+01 > Total dipole moment: 9 7.273009e+00 -2.771623e-01 -3.381641e-02 7.278366e+00 1.848615e+01 -7.044765e-01 -8.595277e-02 1.849977e+01 > Total dipole moment: 10 6.928578e+00 -1.603173e-01 8.932198e-04 6.930433e+00 1.761069e+01 -4.074859e-01 2.270339e-03 1.761541e+01 > Total dipole moment: 11 6.912724e+00 -1.591579e-01 9.669028e-04 6.914556e+00 1.757040e+01 -4.045392e-01 2.457622e-03 1.757505e+01 > Total dipole moment: 12 7.068355e+00 5.423478e-02 2.660458e-02 7.068613e+00 1.796597e+01 1.378511e-01 6.762210e-02 1.796663e+01 > Total dipole moment: 13 7.031834e+00 -3.311281e-01 -4.661403e-04 7.039626e+00 1.787314e+01 -8.416438e-01 -1.184811e-03 1.789295e+01 > Total dipole moment: 14 7.140354e+00 -2.104109e-01 1.152757e-02 7.143463e+00 1.814897e+01 -5.348113e-01 2.930017e-02 1.815687e+01 > Total dipole moment: 15 6.910845e+00 -1.580894e-01 9.804493e-04 6.912653e+00 1.756562e+01 -4.018231e-01 2.492054e-03 1.757022e+01 > Total dipole moment: 16 7.967627e+00 -1.912070e-01 2.223459e-04 7.969921e+00 2.025169e+01 -4.859998e-01 5.651470e-04 2.025752e+01 > Total dipole moment: 17 6.992570e+00 -1.399174e-01 6.811727e-03 6.993973e+00 1.777334e+01 -3.556345e-01 1.731369e-02 1.777691e+01 > Total dipole moment: 18 7.083529e+00 -1.502418e-01 4.390325e-03 7.085123e+00 1.800454e+01 -3.818767e-01 1.115910e-02 1.800859e+01 > Total dipole moment: 19 6.911107e+00 -1.581401e-01 9.689030e-04 6.912916e+00 1.756629e+01 -4.019521e-01 2.462706e-03 1.757088e+01 > Total dipole moment: 20 6.911109e+00 -1.581341e-01 9.662933e-04 6.912918e+00 1.756629e+01 -4.019369e-01 2.456073e-03 1.757089e+01 > Total dipole moment: 21 7.018984e+00 -5.123576e-01 -1.297427e-02 7.037671e+00 1.784048e+01 -1.302283e+00 -3.297732e-02 1.788798e+01 > Total dipole moment: 22 6.910894e+00 -1.581133e-01 9.743778e-04 6.912703e+00 1.756574e+01 -4.018839e-01 2.476622e-03 1.757034e+01 > Total dipole moment: 23 6.910883e+00 -1.581175e-01 9.767885e-04 6.912692e+00 1.756572e+01 -4.018948e-01 2.482749e-03 1.757031e+01 > Total dipole moment: 24 6.910928e+00 -1.580570e-01 9.821520e-04 6.912736e+00 1.756583e+01 -4.017409e-01 2.496382e-03 1.757042e+01 > Total dipole moment: 25 6.927293e+00 -1.268068e-01 3.950523e-03 6.928455e+00 1.760743e+01 -3.223108e-01 1.004123e-02 1.761038e+01 > Total dipole moment: 26 7.064980e+00 1.451072e-01 3.016016e-02 7.066535e+00 1.795739e+01 3.688258e-01 7.665950e-02 1.796134e+01 > Total dipole moment: 27 6.914632e+00 -1.582676e-01 9.203148e-04 6.916443e+00 1.757524e+01 -4.022762e-01 2.339207e-03 1.757985e+01 > Total dipole moment: 28 6.911693e+00 -1.582654e-01 9.535669e-04 6.913505e+00 1.756777e+01 -4.022707e-01 2.423726e-03 1.757238e+01 > Total dipole moment: 29 6.912453e+00 -1.585102e-01 8.599165e-04 6.914270e+00 1.756971e+01 -4.028927e-01 2.185690e-03 1.757433e+01 > Total dipole moment: 30 7.072730e+00 -2.138978e-01 -1.889165e-02 7.075989e+00 1.797709e+01 -5.436740e-01 -4.801780e-02 1.798537e+01 > Total dipole moment: 31 6.210154e+00 -1.517231e-01 -4.954367e-03 6.212009e+00 1.578464e+01 -3.856418e-01 -1.259275e-02 1.578936e+01 > Total dipole moment: 32 6.219941e+00 -1.472692e-01 -4.191212e-03 6.221686e+00 1.580952e+01 -3.743211e-01 -1.065300e-02 1.581395e+01 > Total dipole moment: 33 6.302995e+00 -2.590318e-01 -4.206392e-02 6.308456e+00 1.602062e+01 -6.583933e-01 -1.069158e-01 1.603450e+01 > Total dipole moment: 34 6.314915e+00 -2.545119e-01 -4.007259e-02 6.320169e+00 1.605092e+01 -6.469049e-01 -1.018544e-01 1.606427e+01 > Total dipole moment: 35 6.305216e+00 -3.734067e-01 -6.313064e-03 6.316267e+00 1.602626e+01 -9.491053e-01 -1.604621e-02 1.605435e+01 > Total dipole moment: 36 6.162862e+00 -4.776550e-01 -9.764991e-03 6.181352e+00 1.566444e+01 -1.214078e+00 -2.482014e-02 1.571143e+01 > Total dipole moment: 37 6.236539e+00 1.189645e-01 3.062077e-02 6.237749e+00 1.585170e+01 3.023776e-01 7.783026e-02 1.585478e+01 > Total dipole moment: 38 6.233326e+00 1.916837e-01 3.596957e-02 6.236376e+00 1.584354e+01 4.872114e-01 9.142556e-02 1.585129e+01 > Total dipole moment: 39 6.790158e+00 -1.506688e-01 -8.600668e-04 6.791829e+00 1.725886e+01 -3.829619e-01 -2.186072e-03 1.726311e+01 > Total dipole moment: 40 6.908882e+00 -1.681841e-01 1.812628e-04 6.910929e+00 1.756063e+01 -4.274815e-01 4.607241e-04 1.756583e+01 > Total dipole moment: 41 6.873527e+00 -1.608405e-01 -1.844380e-03 6.875409e+00 1.747077e+01 -4.088159e-01 -4.687947e-03 1.747555e+01 > Total dipole moment: 42 6.645976e+00 -1.328204e-01 -7.166669e-03 6.647307e+00 1.689239e+01 -3.375958e-01 -1.821586e-02 1.689577e+01 > Total dipole moment: 43 7.500184e+00 -1.689753e-01 3.147933e-03 7.502088e+00 1.906357e+01 -4.294926e-01 8.001249e-03 1.906841e+01 > Total dipole moment: 44 7.333863e+00 -1.678510e-01 1.759142e-03 7.335784e+00 1.864082e+01 -4.266348e-01 4.471294e-03 1.864571e+01 > Total dipole moment: 45 7.331244e+00 -1.555886e-01 -5.070373e-04 7.332895e+00 1.863417e+01 -3.954668e-01 -1.288761e-03 1.863836e+01 > Total dipole moment: 46 6.395109e+00 -1.569449e-01 -5.297263e-03 6.397036e+00 1.625475e+01 -3.989143e-01 -1.346430e-02 1.625965e+01 > Total dipole moment: 47 6.458131e+00 -2.611522e-01 -4.175492e-02 6.463544e+00 1.641494e+01 -6.637829e-01 -1.061304e-01 1.642869e+01 > Total dipole moment: 48 6.312312e+00 -4.979317e-01 -1.159756e-02 6.331931e+00 1.604430e+01 -1.265616e+00 -2.947807e-02 1.609417e+01 > Total dipole moment: 49 6.374641e+00 2.299070e-01 3.859337e-02 6.378903e+00 1.620273e+01 5.843655e-01 9.809459e-02 1.621356e+01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 > Electronic dipole moment: 1 8.248820e+00 -1.739782e-01 2.356710e-02 8.250688e+00 2.096641e+01 -4.422085e-01 5.990160e-02 2.097116e+01 > Electronic dipole moment: 2 6.940295e+00 -1.473166e-01 1.496080e-02 6.941874e+00 1.764047e+01 -3.744415e-01 3.802658e-02 1.764449e+01 > Electronic dipole moment: 3 8.162611e+00 -1.627204e-01 2.032774e-02 8.164258e+00 2.074729e+01 -4.135940e-01 5.166798e-02 2.075148e+01 > Electronic dipole moment: 4 8.026042e+00 -1.717438e-01 2.171074e-02 8.027909e+00 2.040017e+01 -4.365293e-01 5.518321e-02 2.040491e+01 > Electronic dipole moment: 5 6.939860e+00 -1.473063e-01 1.495711e-02 6.941439e+00 1.763937e+01 -3.744154e-01 3.801718e-02 1.764338e+01 > Electronic dipole moment: 6 7.264342e+00 -1.644583e-01 1.565582e-02 7.266220e+00 1.846412e+01 -4.180113e-01 3.979313e-02 1.846889e+01 > Electronic dipole moment: 7 7.083085e+00 -1.507890e-01 1.583987e-02 7.084707e+00 1.800341e+01 -3.832675e-01 4.026093e-02 1.800753e+01 > Electronic dipole moment: 8 7.010830e+00 -1.481175e-01 1.506158e-02 7.012410e+00 1.781976e+01 -3.764773e-01 3.828274e-02 1.782377e+01 > Electronic dipole moment: 9 7.301316e+00 -2.663469e-01 -1.984018e-02 7.306199e+00 1.855810e+01 -6.769865e-01 -5.042872e-02 1.857051e+01 > Electronic dipole moment: 10 6.956886e+00 -1.495019e-01 1.486945e-02 6.958508e+00 1.768264e+01 -3.799959e-01 3.779439e-02 1.768677e+01 > Electronic dipole moment: 11 6.941031e+00 -1.483425e-01 1.494314e-02 6.942632e+00 1.764235e+01 -3.770492e-01 3.798167e-02 1.764642e+01 > Electronic dipole moment: 12 7.096662e+00 6.505019e-02 4.058081e-02 7.097076e+00 1.803792e+01 1.653411e-01 1.031462e-01 1.803897e+01 > Electronic dipole moment: 13 7.060142e+00 -3.203127e-01 1.351009e-02 7.067417e+00 1.794509e+01 -8.141538e-01 3.433924e-02 1.796359e+01 > Electronic dipole moment: 14 7.168661e+00 -1.995955e-01 2.550381e-02 7.171485e+00 1.822092e+01 -5.073213e-01 6.482422e-02 1.822810e+01 > Electronic dipole moment: 15 6.939152e+00 -1.472740e-01 1.495668e-02 6.940731e+00 1.763757e+01 -3.743331e-01 3.801611e-02 1.764158e+01 > Electronic dipole moment: 16 7.995935e+00 -1.803916e-01 1.419858e-02 7.997982e+00 2.032364e+01 -4.585098e-01 3.608920e-02 2.032885e+01 > Electronic dipole moment: 17 7.020877e+00 -1.291020e-01 2.078796e-02 7.022095e+00 1.784529e+01 -3.281445e-01 5.283774e-02 1.784839e+01 > Electronic dipole moment: 18 7.111836e+00 -1.394264e-01 1.836656e-02 7.113226e+00 1.807649e+01 -3.543867e-01 4.668315e-02 1.808002e+01 > Electronic dipole moment: 19 6.939414e+00 -1.473247e-01 1.494514e-02 6.940994e+00 1.763824e+01 -3.744621e-01 3.798676e-02 1.764225e+01 > Electronic dipole moment: 20 6.939416e+00 -1.473187e-01 1.494253e-02 6.940995e+00 1.763824e+01 -3.744469e-01 3.798013e-02 1.764225e+01 > Electronic dipole moment: 21 7.047291e+00 -5.015422e-01 1.001962e-03 7.065116e+00 1.791243e+01 -1.274793e+00 2.546734e-03 1.795774e+01 > Electronic dipole moment: 22 6.939201e+00 -1.472979e-01 1.495061e-02 6.940781e+00 1.763769e+01 -3.743939e-01 3.800067e-02 1.764171e+01 > Electronic dipole moment: 23 6.939191e+00 -1.473021e-01 1.495302e-02 6.940770e+00 1.763767e+01 -3.744048e-01 3.800680e-02 1.764168e+01 > Electronic dipole moment: 24 6.939236e+00 -1.472416e-01 1.495839e-02 6.940814e+00 1.763778e+01 -3.742509e-01 3.802043e-02 1.764179e+01 > Electronic dipole moment: 25 6.955600e+00 -1.159914e-01 1.792676e-02 6.956590e+00 1.767938e+01 -2.948208e-01 4.556528e-02 1.768189e+01 > Electronic dipole moment: 26 7.093287e+00 1.559226e-01 4.413640e-02 7.095138e+00 1.802934e+01 3.963158e-01 1.121836e-01 1.803405e+01 > Electronic dipole moment: 27 6.942939e+00 -1.474522e-01 1.489655e-02 6.944521e+00 1.764719e+01 -3.747862e-01 3.786326e-02 1.765121e+01 > Electronic dipole moment: 28 6.940000e+00 -1.474500e-01 1.492980e-02 6.941583e+00 1.763972e+01 -3.747807e-01 3.794778e-02 1.764375e+01 > Electronic dipole moment: 29 6.940760e+00 -1.476948e-01 1.483615e-02 6.942347e+00 1.764166e+01 -3.754027e-01 3.770974e-02 1.764569e+01 > Electronic dipole moment: 30 7.101037e+00 -2.030824e-01 -4.915419e-03 7.103942e+00 1.804904e+01 -5.161840e-01 -1.249375e-02 1.805642e+01 > Electronic dipole moment: 31 6.238461e+00 -1.409077e-01 9.021868e-03 6.240059e+00 1.585659e+01 -3.581517e-01 2.293130e-02 1.586065e+01 > Electronic dipole moment: 32 6.248249e+00 -1.364538e-01 9.785023e-03 6.249746e+00 1.588147e+01 -3.468311e-01 2.487105e-02 1.588527e+01 > Electronic dipole moment: 33 6.331302e+00 -2.482164e-01 -2.808769e-02 6.336228e+00 1.609257e+01 -6.309033e-01 -7.139179e-02 1.610509e+01 > Electronic dipole moment: 34 6.343223e+00 -2.436965e-01 -2.609635e-02 6.347956e+00 1.612287e+01 -6.194148e-01 -6.633032e-02 1.613490e+01 > Electronic dipole moment: 35 6.333524e+00 -3.625913e-01 7.663170e-03 6.343899e+00 1.609821e+01 -9.216153e-01 1.947784e-02 1.612459e+01 > Electronic dipole moment: 36 6.191169e+00 -4.668396e-01 4.211244e-03 6.208746e+00 1.573639e+01 -1.186588e+00 1.070392e-02 1.578106e+01 > Electronic dipole moment: 37 6.264846e+00 1.297799e-01 4.459701e-02 6.266349e+00 1.592365e+01 3.298676e-01 1.133543e-01 1.592747e+01 > Electronic dipole moment: 38 6.261633e+00 2.024991e-01 4.994581e-02 6.265106e+00 1.591549e+01 5.147015e-01 1.269496e-01 1.592431e+01 > Electronic dipole moment: 39 6.818465e+00 -1.398534e-01 1.311617e-02 6.819912e+00 1.733081e+01 -3.554719e-01 3.333798e-02 1.733449e+01 > Electronic dipole moment: 40 6.937189e+00 -1.573687e-01 1.415750e-02 6.938988e+00 1.763258e+01 -3.999914e-01 3.598478e-02 1.763715e+01 > Electronic dipole moment: 41 6.901834e+00 -1.500251e-01 1.213185e-02 6.903475e+00 1.754272e+01 -3.813258e-01 3.083611e-02 1.754689e+01 > Electronic dipole moment: 42 6.674283e+00 -1.220050e-01 6.809565e-03 6.675402e+00 1.696434e+01 -3.101058e-01 1.730819e-02 1.696718e+01 > Electronic dipole moment: 43 7.528491e+00 -1.581599e-01 1.712417e-02 7.530172e+00 1.913552e+01 -4.020025e-01 4.352530e-02 1.913979e+01 > Electronic dipole moment: 44 7.362170e+00 -1.570356e-01 1.573538e-02 7.363861e+00 1.871277e+01 -3.991448e-01 3.999535e-02 1.871707e+01 > Electronic dipole moment: 45 7.359551e+00 -1.447732e-01 1.346920e-02 7.360987e+00 1.870612e+01 -3.679768e-01 3.423529e-02 1.870977e+01 > Electronic dipole moment: 46 6.423416e+00 -1.461295e-01 8.678971e-03 6.425084e+00 1.632670e+01 -3.714243e-01 2.205975e-02 1.633094e+01 > Electronic dipole moment: 47 6.486439e+00 -2.503368e-01 -2.777869e-02 6.491327e+00 1.648689e+01 -6.362929e-01 -7.060639e-02 1.649931e+01 > Electronic dipole moment: 48 6.340619e+00 -4.871163e-01 2.378671e-03 6.359304e+00 1.611625e+01 -1.238126e+00 6.045980e-03 1.616374e+01 > Electronic dipole moment: 49 6.402949e+00 2.407224e-01 5.256961e-02 6.407688e+00 1.627468e+01 6.118555e-01 1.336186e-01 1.628672e+01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 -1.088033e-03 3.902811e-04 7.192458e-03 7.284750e-03 -2.765504e-03 9.919957e-04 1.828141e-02 1.851599e-02 > Transition dipole moment: 0 -> 2 1.762809e-06 1.054046e-05 2.167976e-04 2.170609e-04 4.480614e-06 2.679117e-05 5.510447e-04 5.517138e-04 > Transition dipole moment: 0 -> 3 -3.047121e-02 -4.703551e-03 6.058196e-03 3.142164e-02 -7.745010e-02 -1.195524e-02 1.539840e-02 7.986587e-02 > Transition dipole moment: 0 -> 4 -1.356495e-01 4.630525e-03 1.900278e-03 1.357418e-01 -3.447866e-01 1.176962e-02 4.830026e-03 3.450212e-01 > Transition dipole moment: 0 -> 5 -2.166340e-03 1.951727e-04 2.896558e-04 2.194316e-03 -5.506289e-03 4.960796e-04 7.362317e-04 5.577397e-03 > Transition dipole moment: 0 -> 6 -7.447119e-03 -1.263575e-02 -1.697686e-01 1.704009e-01 -1.892869e-02 -3.211687e-02 -4.315087e-01 4.331161e-01 > Transition dipole moment: 0 -> 7 -4.729813e-02 8.708200e-03 -5.256922e-03 4.837956e-02 -1.202199e-01 2.213404e-02 -1.336176e-02 1.229686e-01 > Transition dipole moment: 0 -> 8 1.687185e-04 2.659780e-03 8.286664e-03 8.704694e-03 4.288397e-04 6.760488e-03 2.106260e-02 2.212513e-02 > Transition dipole moment: 0 -> 9 -1.128995e-02 2.305393e-02 4.641498e-01 4.648592e-01 -2.869619e-02 5.859726e-02 1.179751e+00 1.181554e+00 > Transition dipole moment: 0 -> 10 2.869612e-03 2.122775e-02 2.548202e-02 3.328942e-02 7.293828e-03 5.395557e-02 6.476885e-02 8.461328e-02 > Transition dipole moment: 0 -> 11 -1.218791e-02 -1.463000e-02 6.570301e-05 1.904170e-02 -3.097859e-02 -3.718575e-02 1.670004e-04 4.839918e-02 > Transition dipole moment: 0 -> 12 -4.088923e-03 -4.931234e-02 1.566523e-01 1.642813e-01 -1.039301e-02 -1.253395e-01 3.981704e-01 4.175616e-01 > Transition dipole moment: 0 -> 13 6.384949e-02 1.886954e-01 1.033607e-01 2.244240e-01 1.622893e-01 4.796159e-01 2.627167e-01 5.704290e-01 > Transition dipole moment: 0 -> 14 -7.294641e-03 -1.544216e-01 3.467117e-01 3.796159e-01 -1.854113e-02 -3.925006e-01 8.812535e-01 9.648877e-01 > Transition dipole moment: 0 -> 15 6.452207e-04 -1.913011e-03 -4.138308e-04 2.060868e-03 1.639988e-03 -4.862391e-03 -1.051853e-03 5.238206e-03 > Transition dipole moment: 0 -> 16 6.984234e-04 -1.630415e-03 8.174051e-02 8.175975e-02 1.775216e-03 -4.144103e-03 2.077637e-01 2.078126e-01 > Transition dipole moment: 0 -> 17 9.371746e-02 -6.589740e-03 -1.185173e-03 9.395633e-02 2.382061e-01 -1.674945e-02 -3.012410e-03 2.388132e-01 > Transition dipole moment: 0 -> 18 5.537865e-01 -1.622275e-02 1.264993e-04 5.540240e-01 1.407585e+00 -4.123412e-02 3.215292e-04 1.408189e+00 > Transition dipole moment: 0 -> 19 -4.346216e-04 -1.410946e-03 4.376111e-03 4.618443e-03 -1.104698e-03 -3.586268e-03 1.112297e-02 1.173891e-02 > Transition dipole moment: 0 -> 20 -4.599188e-03 4.877462e-03 1.037495e-03 6.783699e-03 -1.168997e-02 1.239727e-02 2.637050e-03 1.724245e-02 > Transition dipole moment: 0 -> 21 -5.458038e-03 1.610070e-02 1.753814e-01 1.762035e-01 -1.387295e-02 4.092390e-02 4.457751e-01 4.478646e-01 > Transition dipole moment: 0 -> 22 -1.932677e-03 1.988827e-03 -2.035376e-04 2.780666e-03 -4.912376e-03 5.055096e-03 -5.173412e-04 7.067749e-03 > Transition dipole moment: 0 -> 23 2.976506e-04 -4.433524e-04 1.042375e-03 1.171197e-03 7.565525e-04 -1.126890e-03 2.649454e-03 2.976887e-03 > Transition dipole moment: 0 -> 24 -9.142522e-04 3.538557e-03 2.219296e-03 4.275806e-03 -2.323798e-03 8.994117e-03 5.640889e-03 1.086802e-02 > Transition dipole moment: 0 -> 25 -4.540748e-03 6.037532e-02 -6.291148e-03 6.087180e-02 -1.154143e-02 1.534588e-01 -1.599051e-02 1.547207e-01 > Transition dipole moment: 0 -> 26 -4.582868e-03 1.829247e-01 -1.361453e-02 1.834879e-01 -1.164849e-02 4.649484e-01 -3.460469e-02 4.663799e-01 > Transition dipole moment: 0 -> 27 6.965080e-02 -5.000173e-03 7.058700e-05 6.983008e-02 1.770347e-01 -1.270917e-02 1.794143e-04 1.774904e-01 > Transition dipole moment: 0 -> 28 -8.487452e-04 -3.504598e-05 3.558874e-03 3.658850e-03 -2.157296e-03 -8.907802e-05 9.045758e-03 9.299870e-03 > Transition dipole moment: 0 -> 29 9.247099e-04 7.061703e-04 3.462226e-03 3.652502e-03 2.350379e-03 1.794906e-03 8.800102e-03 9.283736e-03 > Transition dipole moment: 0 -> 30 4.311147e-02 -1.511833e-02 5.057801e-03 4.596460e-02 1.095785e-01 -3.842698e-02 1.285565e-02 1.168304e-01 > Transition dipole moment: 0 -> 31 -9.072186e-04 6.779522e-03 -2.462840e-02 2.556057e-02 -2.305920e-03 1.723183e-02 -6.259915e-02 6.496851e-02 > Transition dipole moment: 0 -> 32 -1.753366e-02 -2.376557e-02 -7.230920e-03 3.040589e-02 -4.456613e-02 -6.040607e-02 -1.837917e-02 7.728407e-02 > Transition dipole moment: 0 -> 33 1.201022e-03 -1.111957e-02 5.419114e-02 5.533323e-02 3.052695e-03 -2.826314e-02 1.377402e-01 1.406431e-01 > Transition dipole moment: 0 -> 34 2.316309e-02 4.993130e-02 1.495960e-02 5.703905e-02 5.887473e-02 1.269127e-01 3.802351e-02 1.449788e-01 > Transition dipole moment: 0 -> 35 6.237739e-02 1.049522e-02 -8.406009e-03 6.381026e-02 1.585475e-01 2.667620e-02 -2.136595e-02 1.621895e-01 > Transition dipole moment: 0 -> 36 9.673081e-03 -1.085660e-02 3.257798e-02 3.567575e-02 2.458652e-02 -2.759473e-02 8.280498e-02 9.067872e-02 > Transition dipole moment: 0 -> 37 -2.574372e-02 3.768058e-02 2.123508e-02 5.033383e-02 -6.543402e-02 9.577451e-02 5.397419e-02 1.279358e-01 > Transition dipole moment: 0 -> 38 1.977337e-02 -3.145040e-02 1.558640e-02 4.028709e-02 5.025891e-02 -7.993896e-02 3.961667e-02 1.023996e-01 > Transition dipole moment: 0 -> 39 9.526283e-02 -2.702340e-03 3.296239e-03 9.535814e-02 2.421340e-01 -6.868665e-03 8.378206e-03 2.423763e-01 > Transition dipole moment: 0 -> 40 -2.113042e-02 2.839761e-03 2.180907e-02 3.049909e-02 -5.370819e-02 7.217954e-03 5.543313e-02 7.752097e-02 > Transition dipole moment: 0 -> 41 8.025330e-02 -2.057514e-02 -2.684018e-03 8.289229e-02 2.039836e-01 -5.229680e-02 -6.822094e-03 2.106912e-01 > Transition dipole moment: 0 -> 42 2.175491e-01 -1.884254e-02 -2.080621e-03 2.183735e-01 5.529547e-01 -4.789298e-02 -5.288413e-03 5.550501e-01 > Transition dipole moment: 0 -> 43 -4.352286e-02 2.861039e-03 9.514554e-04 4.362717e-02 -1.106241e-01 7.272037e-03 2.418359e-03 1.108892e-01 > Transition dipole moment: 0 -> 44 -1.379098e-03 3.072639e-03 7.306458e-02 7.314216e-02 -3.505318e-03 7.809871e-03 1.857117e-01 1.859089e-01 > Transition dipole moment: 0 -> 45 -9.594009e-03 8.775546e-02 3.245760e-03 8.833799e-02 -2.438554e-02 2.230522e-01 8.249902e-03 2.245328e-01 > Transition dipole moment: 0 -> 46 2.627874e-01 -2.960576e-03 1.757727e-03 2.628099e-01 6.679390e-01 -7.525036e-03 4.467696e-03 6.679963e-01 > Transition dipole moment: 0 -> 47 -5.927510e-02 -4.514107e-03 1.875001e-03 5.947630e-02 -1.506623e-01 -1.147372e-02 4.765778e-03 1.511737e-01 > Transition dipole moment: 0 -> 48 7.153388e-03 -1.601759e-03 -3.394638e-02 3.472885e-02 1.818210e-02 -4.071267e-03 -8.628310e-02 8.827195e-02 > Transition dipole moment: 0 -> 49 1.580428e-02 -3.460412e-02 2.172034e-03 3.810430e-02 4.017049e-02 -8.795491e-02 5.520762e-03 9.685150e-02 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 8.858285e-02 2.410481e+00 > Core repulsion: 2.661203e+01 7.241559e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): 1.265490e+01 3.443600e+02 > Total: 1.274348e+01 3.467705e+02 > Error: 3.173931e-03 8.636774e-02 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -1.020984e-03 3.776058e-02 -2.080508e-05 -5.402816e-04 1.998204e-02 -1.100957e-05 > Atom coordinates: 1 C 2.823972e+00 -2.837762e-02 3.779025e-03 1.494382e+00 -1.501679e-02 1.999774e-03 > Atom coordinates: 2 H -6.672918e-01 1.978159e+00 1.921666e-03 -3.531156e-01 1.046797e+00 1.016902e-03 > Atom coordinates: 3 H -7.011329e-01 -9.884746e-01 -1.747151e+00 -3.710236e-01 -5.230782e-01 -9.245527e-01 > Atom coordinates: 4 H -7.048979e-01 -9.892029e-01 1.712521e+00 -3.730159e-01 -5.234636e-01 9.062270e-01 > Atom coordinates: 5 H 3.504971e+00 9.884726e-01 -1.711968e+00 1.854751e+00 5.230772e-01 -9.059344e-01 > Atom coordinates: 6 H 3.463398e+00 9.960845e-01 1.729637e+00 1.832751e+00 5.271052e-01 9.152845e-01 > Atom coordinates: 7 H 3.520482e+00 -1.977264e+00 -1.382715e-05 1.862959e+00 -1.046323e+00 -7.317015e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008524e-03 9.965613e-04 7.459748e-01 2.121219e-03 5.273575e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -8.652103e-02 -2.860353e-03 -1.757106e-03 -7.209251e+00 -2.383352e-01 -1.464086e-01 > Atom momenta: 1 C 9.318594e-02 -2.693303e-03 -3.518728e-05 7.764596e+00 -2.244159e-01 -2.931934e-03 > Atom momenta: 2 H -4.177537e-02 7.634241e-02 2.270027e-04 -3.480878e+00 6.361131e+00 1.891470e-02 > Atom momenta: 3 H -3.920494e-02 -3.455553e-02 -6.102534e-02 -3.266700e+00 -2.879294e+00 -5.084857e+00 > Atom momenta: 4 H -4.044168e-02 -3.569803e-02 6.201764e-02 -3.369750e+00 -2.974492e+00 5.167538e+00 > Atom momenta: 5 H 3.821619e-02 4.123922e-02 -7.015031e-02 3.184314e+00 3.436204e+00 -5.845183e+00 > Atom momenta: 6 H 3.688286e-02 4.161500e-02 7.082128e-02 3.073216e+00 3.467515e+00 5.901090e+00 > Atom momenta: 7 H 3.965803e-02 -8.338941e-02 -9.796684e-05 3.304453e+00 -6.948313e+00 -8.162958e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -3.391481e+00 -9.228764e+01 > Energy of MO: 1 occ -2.909198e+00 -7.916393e+01 > Energy of MO: 2 occ -2.780678e+00 -7.566672e+01 > Energy of MO: 3 occ -2.776282e+00 -7.554709e+01 > Energy of MO: 4 occ -2.554023e+00 -6.949907e+01 > Energy of MO: 5 occ -2.288060e+00 -6.226178e+01 > Energy of MO: 6 occ -2.281427e+00 -6.208128e+01 > Energy of MO: 7 unocc -2.083525e+00 -5.669604e+01 > Energy of MO: 8 unocc -1.990291e+00 -5.415900e+01 > Energy of MO: 9 unocc -1.989444e+00 -5.413595e+01 > Energy of MO: 10 unocc -1.814601e+00 -4.937820e+01 > Energy of MO: 11 unocc -1.658915e+00 -4.514173e+01 > Energy of MO: 12 unocc -1.640654e+00 -4.464482e+01 > Energy of MO: 13 unocc -1.630568e+00 -4.437037e+01 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): 1.244464e+01 3.386385e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.653413e+01 7.220363e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.879276e-02 -1.041198e-02 -1.384614e-02 3.360280e-02 -7.318391e-02 -2.646461e-02 -3.519339e-02 8.540981e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425870e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797415e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 1.396949e-01 3.801322e+00 9.662880e-01 (6 -> 7) > Excitation energies: 2 1.472068e-01 4.005734e+00 2.908577e-02 (6 -> 7) > Excitation energies: 3 2.631601e-01 7.161007e+00 9.965599e-01 (6 -> 9) > Excitation energies: 4 2.656114e-01 7.227713e+00 9.384972e-01 (6 -> 8) > Excitation energies: 5 2.706538e-01 7.364923e+00 1.925243e-02 (6 -> 8) > Excitation energies: 6 2.736608e-01 7.446748e+00 9.598234e-01 (6 -> 10) > Excitation energies: 7 2.741160e-01 7.459134e+00 3.388160e-01 (6 -> 8) > Excitation energies: 8 2.823073e-01 7.682034e+00 2.256988e-01 (5 -> 7) > Excitation energies: 9 4.156471e-01 1.131042e+01 9.791972e-01 (6 -> 11) > Excitation energies: 10 4.247050e-01 1.155690e+01 -1.064373e-01 (5 -> 7) > Excitation energies: 11 4.415640e-01 1.201566e+01 -5.919328e-02 (6 -> 12) > Excitation energies: 12 4.428806e-01 1.205149e+01 7.568406e-01 (6 -> 13) > Excitation energies: 13 4.504209e-01 1.225667e+01 7.111053e-01 (6 -> 12) > Excitation energies: 14 4.507715e-01 1.226621e+01 7.489146e-01 (5 -> 12) > Excitation energies: 15 5.460626e-01 1.485924e+01 1.076428e-02 (5 -> 13) > Excitation energies: 16 5.462067e-01 1.486316e+01 9.614008e-01 (4 -> 8) > Excitation energies: 17 5.842614e-01 1.589869e+01 4.287731e-01 (5 -> 13) > Excitation energies: 18 6.194435e-01 1.685605e+01 -6.307816e-01 (4 -> 10) > Excitation energies: 19 6.918079e-01 1.882520e+01 1.496256e-02 (6 -> 11) > Excitation energies: 20 6.961899e-01 1.894444e+01 1.499521e-02 (5 -> 11) > Excitation energies: 21 7.819861e-01 2.127909e+01 9.829040e-01 (4 -> 12) > Excitation energies: 22 7.853845e-01 2.137157e+01 9.447402e-03 (4 -> 11) > Excitation energies: 23 7.862008e-01 2.139378e+01 7.657304e-03 (6 -> 9) > Excitation energies: 24 7.897728e-01 2.149098e+01 1.441111e-01 (4 -> 13) > Excitation energies: 25 7.898870e-01 2.149409e+01 9.463389e-01 (4 -> 13) > Excitation energies: 26 7.906019e-01 2.151355e+01 1.326470e-01 (4 -> 13) > Excitation energies: 27 8.094053e-01 2.202522e+01 -5.978659e-02 (4 -> 10) > Excitation energies: 28 9.095259e-01 2.474966e+01 2.463818e-02 (4 -> 8) > Excitation energies: 29 9.098325e-01 2.475800e+01 5.071798e-02 (4 -> 11) > Excitation energies: 30 9.231459e-01 2.512028e+01 7.028001e-01 (4 -> 11) > Excitation energies: 31 9.582539e-01 2.607562e+01 9.987408e-01 (3 -> 10) > Excitation energies: 32 9.631607e-01 2.620915e+01 9.928376e-01 (2 -> 10) > Excitation energies: 33 1.113711e+00 3.030586e+01 9.987976e-01 (3 -> 11) > Excitation energies: 34 1.117642e+00 3.041282e+01 9.810260e-01 (2 -> 11) > Excitation energies: 35 1.125437e+00 3.062495e+01 8.339233e-01 (3 -> 12) > Excitation energies: 36 1.136015e+00 3.091278e+01 9.574785e-01 (2 -> 12) > Excitation energies: 37 1.140870e+00 3.104490e+01 7.601703e-01 (3 -> 13) > Excitation energies: 38 1.143452e+00 3.111515e+01 7.325880e-01 (2 -> 13) > Excitation energies: 39 1.179523e+00 3.209671e+01 3.905616e-01 (1 -> 10) > Excitation energies: 40 1.209773e+00 3.291986e+01 1.557518e-01 (4 -> 12) > Excitation energies: 41 1.217677e+00 3.313494e+01 -2.915501e-01 (1 -> 11) > Excitation energies: 42 1.231050e+00 3.349884e+01 -5.358800e-01 (1 -> 11) > Excitation energies: 43 1.301056e+00 3.540382e+01 9.974396e-01 (0 -> 7) > Excitation energies: 44 1.396783e+00 3.800870e+01 9.992788e-01 (0 -> 8) > Excitation energies: 45 1.397405e+00 3.802562e+01 9.992324e-01 (0 -> 9) > Excitation energies: 46 1.593707e+00 4.336733e+01 9.746501e-01 (0 -> 10) > Excitation energies: 47 1.711789e+00 4.658052e+01 9.913852e-01 (0 -> 11) > Excitation energies: 48 1.725180e+00 4.694491e+01 9.954871e-01 (0 -> 12) > Excitation energies: 49 1.735226e+00 4.721827e+01 9.950320e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 > Total dipole moment: 1 8.227895e+00 -1.843362e-01 9.740085e-03 8.229966e+00 2.091323e+01 -4.685360e-01 2.475683e-02 2.091849e+01 > Total dipole moment: 2 6.921920e+00 -1.577710e-01 1.150310e-03 6.923718e+00 1.759377e+01 -4.010139e-01 2.923797e-03 1.759834e+01 > Total dipole moment: 3 8.144123e+00 -1.732428e-01 6.510304e-03 8.145968e+00 2.070030e+01 -4.403395e-01 1.654755e-02 2.070499e+01 > Total dipole moment: 4 8.008678e+00 -1.822000e-01 7.896321e-03 8.010755e+00 2.035603e+01 -4.631064e-01 2.007045e-02 2.036131e+01 > Total dipole moment: 5 6.921500e+00 -1.577611e-01 1.146701e-03 6.923298e+00 1.759270e+01 -4.009887e-01 2.914624e-03 1.759727e+01 > Total dipole moment: 6 7.240364e+00 -1.749110e-01 1.758239e-03 7.242477e+00 1.840317e+01 -4.445796e-01 4.469000e-03 1.840854e+01 > Total dipole moment: 7 7.063681e+00 -1.612278e-01 2.020615e-03 7.065521e+00 1.795409e+01 -4.098004e-01 5.135893e-03 1.795877e+01 > Total dipole moment: 8 6.992605e+00 -1.585713e-01 1.251113e-03 6.994403e+00 1.777343e+01 -4.030480e-01 3.180012e-03 1.777800e+01 > Total dipole moment: 9 7.278620e+00 -2.794601e-01 -3.554431e-02 7.284069e+00 1.850041e+01 -7.103169e-01 -9.034465e-02 1.851426e+01 > Total dipole moment: 10 6.938594e+00 -1.600403e-01 1.065178e-03 6.940440e+00 1.763615e+01 -4.067820e-01 2.707412e-03 1.764084e+01 > Total dipole moment: 11 6.922857e+00 -1.588041e-01 1.160239e-03 6.924679e+00 1.759615e+01 -4.036398e-01 2.949033e-03 1.760078e+01 > Total dipole moment: 12 7.074172e+00 5.773823e-02 2.660604e-02 7.074458e+00 1.798076e+01 1.467560e-01 6.762582e-02 1.798148e+01 > Total dipole moment: 13 7.038257e+00 -3.316199e-01 8.523650e-04 7.046065e+00 1.788947e+01 -8.428938e-01 2.166496e-03 1.790931e+01 > Total dipole moment: 14 7.144173e+00 -2.083804e-01 1.298217e-02 7.147223e+00 1.815868e+01 -5.296504e-01 3.299738e-02 1.816643e+01 > Total dipole moment: 15 6.920790e+00 -1.577278e-01 1.146503e-03 6.922588e+00 1.759090e+01 -4.009042e-01 2.914120e-03 1.759547e+01 > Total dipole moment: 16 7.972758e+00 -1.906482e-01 3.920028e-04 7.975037e+00 2.026473e+01 -4.845795e-01 9.963719e-04 2.027053e+01 > Total dipole moment: 17 7.001081e+00 -1.388165e-01 7.285694e-03 7.002461e+00 1.779498e+01 -3.528365e-01 1.851839e-02 1.779848e+01 > Total dipole moment: 18 7.090346e+00 -1.495236e-01 4.774320e-03 7.091924e+00 1.802187e+01 -3.800512e-01 1.213511e-02 1.802588e+01 > Total dipole moment: 19 6.921045e+00 -1.577794e-01 1.134310e-03 6.922843e+00 1.759154e+01 -4.010354e-01 2.883129e-03 1.759612e+01 > Total dipole moment: 20 6.921046e+00 -1.577734e-01 1.131775e-03 6.922844e+00 1.759155e+01 -4.010200e-01 2.876685e-03 1.759612e+01 > Total dipole moment: 21 7.026959e+00 -5.152289e-01 -1.071896e-02 7.045830e+00 1.786075e+01 -1.309582e+00 -2.724489e-02 1.790872e+01 > Total dipole moment: 22 6.920843e+00 -1.577471e-01 1.140366e-03 6.922640e+00 1.759103e+01 -4.009531e-01 2.898522e-03 1.759560e+01 > Total dipole moment: 23 6.920826e+00 -1.577527e-01 1.142818e-03 6.922624e+00 1.759099e+01 -4.009675e-01 2.904754e-03 1.759556e+01 > Total dipole moment: 24 6.924622e+00 -1.502176e-01 1.840237e-03 6.926251e+00 1.760064e+01 -3.818152e-01 4.677417e-03 1.760478e+01 > Total dipole moment: 25 7.082640e+00 1.682375e-01 3.168946e-02 7.084709e+00 1.800228e+01 4.276171e-01 8.054658e-02 1.800754e+01 > Total dipole moment: 26 6.923882e+00 -1.512792e-01 1.763607e-03 6.925535e+00 1.759876e+01 -3.845135e-01 4.482644e-03 1.760296e+01 > Total dipole moment: 27 6.924537e+00 -1.579143e-01 1.084792e-03 6.926337e+00 1.760042e+01 -4.013782e-01 2.757268e-03 1.760500e+01 > Total dipole moment: 28 6.921619e+00 -1.578994e-01 1.121897e-03 6.923420e+00 1.759300e+01 -4.013404e-01 2.851578e-03 1.759758e+01 > Total dipole moment: 29 6.922355e+00 -1.581366e-01 1.027325e-03 6.924161e+00 1.759487e+01 -4.019434e-01 2.611199e-03 1.759946e+01 > Total dipole moment: 30 7.081647e+00 -2.142411e-01 -1.950070e-02 7.084914e+00 1.799976e+01 -5.445466e-01 -4.956586e-02 1.800806e+01 > Total dipole moment: 31 6.213390e+00 -1.513266e-01 -4.853972e-03 6.215234e+00 1.579286e+01 -3.846339e-01 -1.233757e-02 1.579755e+01 > Total dipole moment: 32 6.223045e+00 -1.468966e-01 -4.099514e-03 6.224780e+00 1.581741e+01 -3.733740e-01 -1.041993e-02 1.582182e+01 > Total dipole moment: 33 6.307672e+00 -2.614656e-01 -4.390977e-02 6.313242e+00 1.603251e+01 -6.645795e-01 -1.116075e-01 1.604666e+01 > Total dipole moment: 34 6.320667e+00 -2.572493e-01 -4.168170e-02 6.326038e+00 1.606554e+01 -6.538626e-01 -1.059443e-01 1.607919e+01 > Total dipole moment: 35 6.307697e+00 -3.752448e-01 -4.837016e-03 6.318851e+00 1.603257e+01 -9.537774e-01 -1.229447e-02 1.606092e+01 > Total dipole moment: 36 6.165562e+00 -4.807259e-01 -7.492140e-03 6.184279e+00 1.567130e+01 -1.221884e+00 -1.904313e-02 1.571887e+01 > Total dipole moment: 37 6.239316e+00 1.253994e-01 3.103679e-02 6.240653e+00 1.585876e+01 3.187334e-01 7.888767e-02 1.586216e+01 > Total dipole moment: 38 6.236065e+00 1.982804e-01 3.611894e-02 6.239321e+00 1.585050e+01 5.039787e-01 9.180521e-02 1.585878e+01 > Total dipole moment: 39 6.799744e+00 -1.508123e-01 -8.907841e-04 6.801416e+00 1.728323e+01 -3.833268e-01 -2.264148e-03 1.728748e+01 > Total dipole moment: 40 6.918466e+00 -1.680463e-01 3.520248e-04 6.920506e+00 1.758499e+01 -4.271311e-01 8.947580e-04 1.759018e+01 > Total dipole moment: 41 6.879739e+00 -1.611694e-01 -2.024757e-03 6.881627e+00 1.748655e+01 -4.096518e-01 -5.146421e-03 1.749135e+01 > Total dipole moment: 42 6.647866e+00 -1.277024e-01 -6.959122e-03 6.649096e+00 1.689719e+01 -3.245873e-01 -1.768833e-02 1.690032e+01 > Total dipole moment: 43 7.506968e+00 -1.685278e-01 3.292465e-03 7.508860e+00 1.908081e+01 -4.283550e-01 8.368613e-03 1.908562e+01 > Total dipole moment: 44 7.342747e+00 -1.674627e-01 1.913377e-03 7.344657e+00 1.866341e+01 -4.256478e-01 4.863321e-03 1.866826e+01 > Total dipole moment: 45 7.340098e+00 -1.552929e-01 -3.477771e-04 7.341740e+00 1.865667e+01 -3.947153e-01 -8.839613e-04 1.866085e+01 > Total dipole moment: 46 6.398497e+00 -1.565486e-01 -5.199551e-03 6.400414e+00 1.626336e+01 -3.979070e-01 -1.321594e-02 1.626823e+01 > Total dipole moment: 47 6.462916e+00 -2.635793e-01 -4.358120e-02 6.468436e+00 1.642710e+01 -6.699520e-01 -1.107724e-01 1.644113e+01 > Total dipole moment: 48 6.315201e+00 -5.009140e-01 -9.261115e-03 6.335043e+00 1.605164e+01 -1.273197e+00 -2.353941e-02 1.610208e+01 > Total dipole moment: 49 6.377511e+00 2.369793e-01 3.861796e-02 6.382029e+00 1.621002e+01 6.023413e-01 9.815707e-02 1.622150e+01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 > Electronic dipole moment: 1 8.256688e+00 -1.739242e-01 2.358623e-02 8.258553e+00 2.098641e+01 -4.420714e-01 5.995022e-02 2.099115e+01 > Electronic dipole moment: 2 6.950713e+00 -1.473590e-01 1.499645e-02 6.952291e+00 1.766695e+01 -3.745493e-01 3.811719e-02 1.767097e+01 > Electronic dipole moment: 3 8.172916e+00 -1.628309e-01 2.035645e-02 8.174563e+00 2.077348e+01 -4.138749e-01 5.174094e-02 2.077767e+01 > Electronic dipole moment: 4 8.037471e+00 -1.717881e-01 2.174246e-02 8.039336e+00 2.042922e+01 -4.366418e-01 5.526384e-02 2.043396e+01 > Electronic dipole moment: 5 6.950293e+00 -1.473491e-01 1.499284e-02 6.951871e+00 1.766589e+01 -3.745241e-01 3.810802e-02 1.766990e+01 > Electronic dipole moment: 6 7.269157e+00 -1.644991e-01 1.560438e-02 7.271034e+00 1.847636e+01 -4.181150e-01 3.966239e-02 1.848113e+01 > Electronic dipole moment: 7 7.092473e+00 -1.508159e-01 1.586676e-02 7.094094e+00 1.802727e+01 -3.833358e-01 4.032928e-02 1.803139e+01 > Electronic dipole moment: 8 7.021397e+00 -1.481593e-01 1.509726e-02 7.022977e+00 1.784662e+01 -3.765834e-01 3.837340e-02 1.785063e+01 > Electronic dipole moment: 9 7.307412e+00 -2.690481e-01 -2.169817e-02 7.312396e+00 1.857359e+01 -6.838523e-01 -5.515126e-02 1.858626e+01 > Electronic dipole moment: 10 6.967387e+00 -1.496283e-01 1.491132e-02 6.969010e+00 1.770934e+01 -3.803174e-01 3.790080e-02 1.771346e+01 > Electronic dipole moment: 11 6.951650e+00 -1.483921e-01 1.500638e-02 6.953250e+00 1.766934e+01 -3.771752e-01 3.814242e-02 1.767340e+01 > Electronic dipole moment: 12 7.102965e+00 6.815021e-02 4.045218e-02 7.103407e+00 1.805394e+01 1.732206e-01 1.028192e-01 1.805506e+01 > Electronic dipole moment: 13 7.067050e+00 -3.212079e-01 1.469851e-02 7.074361e+00 1.796265e+01 -8.164292e-01 3.735989e-02 1.798124e+01 > Electronic dipole moment: 14 7.172966e+00 -1.979685e-01 2.682831e-02 7.175747e+00 1.823186e+01 -5.031858e-01 6.819077e-02 1.823893e+01 > Electronic dipole moment: 15 6.949583e+00 -1.473158e-01 1.499265e-02 6.951161e+00 1.766408e+01 -3.744396e-01 3.810751e-02 1.766809e+01 > Electronic dipole moment: 16 8.001551e+00 -1.802362e-01 1.423815e-02 8.003593e+00 2.033792e+01 -4.581149e-01 3.618976e-02 2.034311e+01 > Electronic dipole moment: 17 7.029874e+00 -1.284046e-01 2.113184e-02 7.031079e+00 1.786816e+01 -3.263719e-01 5.371178e-02 1.787122e+01 > Electronic dipole moment: 18 7.119139e+00 -1.391116e-01 1.862046e-02 7.120522e+00 1.809505e+01 -3.535866e-01 4.732851e-02 1.809857e+01 > Electronic dipole moment: 19 6.949837e+00 -1.473675e-01 1.498045e-02 6.951416e+00 1.766473e+01 -3.745708e-01 3.807652e-02 1.766874e+01 > Electronic dipole moment: 20 6.949839e+00 -1.473614e-01 1.497792e-02 6.951417e+00 1.766473e+01 -3.745554e-01 3.807008e-02 1.766874e+01 > Electronic dipole moment: 21 7.055751e+00 -5.048169e-01 3.127179e-03 7.073788e+00 1.793393e+01 -1.283117e+00 7.948497e-03 1.797978e+01 > Electronic dipole moment: 22 6.949635e+00 -1.473351e-01 1.498651e-02 6.951213e+00 1.766421e+01 -3.744885e-01 3.809191e-02 1.766822e+01 > Electronic dipole moment: 23 6.949619e+00 -1.473407e-01 1.498896e-02 6.951196e+00 1.766417e+01 -3.745029e-01 3.809815e-02 1.766818e+01 > Electronic dipole moment: 24 6.953415e+00 -1.398057e-01 1.568638e-02 6.954838e+00 1.767382e+01 -3.553506e-01 3.987081e-02 1.767744e+01 > Electronic dipole moment: 25 7.111433e+00 1.786495e-01 4.553560e-02 7.113822e+00 1.807546e+01 4.540817e-01 1.157400e-01 1.808154e+01 > Electronic dipole moment: 26 6.952675e+00 -1.408672e-01 1.560975e-02 6.954119e+00 1.767194e+01 -3.580489e-01 3.967604e-02 1.767561e+01 > Electronic dipole moment: 27 6.953329e+00 -1.475023e-01 1.493094e-02 6.954910e+00 1.767360e+01 -3.749136e-01 3.795066e-02 1.767762e+01 > Electronic dipole moment: 28 6.950412e+00 -1.474875e-01 1.496804e-02 6.951993e+00 1.766619e+01 -3.748758e-01 3.804497e-02 1.767021e+01 > Electronic dipole moment: 29 6.951148e+00 -1.477247e-01 1.487347e-02 6.952733e+00 1.766806e+01 -3.754787e-01 3.780459e-02 1.767209e+01 > Electronic dipole moment: 30 7.110440e+00 -2.038291e-01 -5.654561e-03 7.113363e+00 1.807294e+01 -5.180820e-01 -1.437246e-02 1.808037e+01 > Electronic dipole moment: 31 6.242182e+00 -1.409146e-01 8.992171e-03 6.243779e+00 1.586605e+01 -3.581693e-01 2.285582e-02 1.587011e+01 > Electronic dipole moment: 32 6.251838e+00 -1.364846e-01 9.746628e-03 6.253335e+00 1.589059e+01 -3.469094e-01 2.477346e-02 1.589440e+01 > Electronic dipole moment: 33 6.336465e+00 -2.510537e-01 -3.006362e-02 6.341508e+00 1.610569e+01 -6.381149e-01 -7.641412e-02 1.611851e+01 > Electronic dipole moment: 34 6.349460e+00 -2.468373e-01 -2.783556e-02 6.354317e+00 1.613872e+01 -6.273980e-01 -7.075094e-02 1.615107e+01 > Electronic dipole moment: 35 6.336490e+00 -3.648328e-01 9.009127e-03 6.346990e+00 1.610575e+01 -9.273128e-01 2.289892e-02 1.613244e+01 > Electronic dipole moment: 36 6.194355e+00 -4.703139e-01 6.354002e-03 6.212187e+00 1.574448e+01 -1.195419e+00 1.615027e-02 1.578981e+01 > Electronic dipole moment: 37 6.268109e+00 1.358113e-01 4.488293e-02 6.269740e+00 1.593195e+01 3.451980e-01 1.140811e-01 1.593609e+01 > Electronic dipole moment: 38 6.264858e+00 2.086924e-01 4.996508e-02 6.268532e+00 1.592368e+01 5.304433e-01 1.269986e-01 1.593302e+01 > Electronic dipole moment: 39 6.828536e+00 -1.404004e-01 1.295536e-02 6.829992e+00 1.735641e+01 -3.568622e-01 3.292924e-02 1.736011e+01 > Electronic dipole moment: 40 6.947259e+00 -1.576343e-01 1.419817e-02 6.949061e+00 1.765817e+01 -4.006665e-01 3.608815e-02 1.766276e+01 > Electronic dipole moment: 41 6.908531e+00 -1.507574e-01 1.182139e-02 6.910186e+00 1.755974e+01 -3.831872e-01 3.004697e-02 1.756394e+01 > Electronic dipole moment: 42 6.676658e+00 -1.172905e-01 6.887021e-03 6.677692e+00 1.697038e+01 -2.981227e-01 1.750506e-02 1.697300e+01 > Electronic dipole moment: 43 7.535761e+00 -1.581158e-01 1.713861e-02 7.537439e+00 1.915400e+01 -4.018904e-01 4.356201e-02 1.915826e+01 > Electronic dipole moment: 44 7.371540e+00 -1.570507e-01 1.575952e-02 7.373230e+00 1.873659e+01 -3.991832e-01 4.005671e-02 1.874088e+01 > Electronic dipole moment: 45 7.368890e+00 -1.448809e-01 1.349837e-02 7.370327e+00 1.872985e+01 -3.682507e-01 3.430943e-02 1.873351e+01 > Electronic dipole moment: 46 6.427290e+00 -1.461367e-01 8.646592e-03 6.428957e+00 1.633655e+01 -3.714424e-01 2.197745e-02 1.634078e+01 > Electronic dipole moment: 47 6.491709e+00 -2.531674e-01 -2.973506e-02 6.496712e+00 1.650028e+01 -6.434874e-01 -7.557899e-02 1.651300e+01 > Electronic dipole moment: 48 6.343994e+00 -4.905020e-01 4.585027e-03 6.362930e+00 1.612483e+01 -1.246732e+00 1.165398e-02 1.617296e+01 > Electronic dipole moment: 49 6.406304e+00 2.473912e-01 5.246410e-02 6.411293e+00 1.628320e+01 6.288059e-01 1.333505e-01 1.629589e+01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 -1.104300e-03 4.032356e-04 7.420831e-03 7.513375e-03 -2.806851e-03 1.024923e-03 1.886187e-02 1.909710e-02 > Transition dipole moment: 0 -> 2 7.308731e-07 1.090743e-05 2.227647e-04 2.230328e-04 1.857694e-06 2.772392e-05 5.662115e-04 5.668928e-04 > Transition dipole moment: 0 -> 3 -3.038609e-02 -4.715548e-03 5.928471e-03 3.131609e-02 -7.723376e-02 -1.198573e-02 1.506867e-02 7.959759e-02 > Transition dipole moment: 0 -> 4 -1.356270e-01 4.615146e-03 1.878762e-03 1.357185e-01 -3.447294e-01 1.173053e-02 4.775337e-03 3.449620e-01 > Transition dipole moment: 0 -> 5 -2.171673e-03 1.956623e-04 2.937641e-04 2.200169e-03 -5.519842e-03 4.973241e-04 7.466739e-04 5.592273e-03 > Transition dipole moment: 0 -> 6 -6.733056e-03 -1.281586e-02 -1.705009e-01 1.711144e-01 -1.711373e-02 -3.257466e-02 -4.333703e-01 4.349296e-01 > Transition dipole moment: 0 -> 7 -4.723230e-02 8.434180e-03 -7.814086e-03 4.861158e-02 -1.200526e-01 2.143755e-02 -1.986143e-02 1.235583e-01 > Transition dipole moment: 0 -> 8 1.911171e-04 2.703653e-03 8.330456e-03 8.760295e-03 4.857714e-04 6.872003e-03 2.117391e-02 2.226645e-02 > Transition dipole moment: 0 -> 9 -1.129075e-02 2.294581e-02 4.639165e-01 4.646208e-01 -2.869823e-02 5.832244e-02 1.179158e+00 1.180949e+00 > Transition dipole moment: 0 -> 10 2.873001e-03 2.155400e-02 2.544819e-02 3.347297e-02 7.302441e-03 5.478482e-02 6.468286e-02 8.507981e-02 > Transition dipole moment: 0 -> 11 -1.235192e-02 -1.665930e-02 3.077273e-03 2.096597e-02 -3.139546e-02 -4.234373e-02 7.821650e-03 5.329019e-02 > Transition dipole moment: 0 -> 12 -3.710806e-03 -4.925913e-02 1.557337e-01 1.633806e-01 -9.431930e-03 -1.252042e-01 3.958357e-01 4.152721e-01 > Transition dipole moment: 0 -> 13 6.220249e-02 1.883208e-01 1.038750e-01 2.238837e-01 1.581030e-01 4.786639e-01 2.640240e-01 5.690557e-01 > Transition dipole moment: 0 -> 14 -7.256488e-03 -1.555608e-01 3.463557e-01 3.797553e-01 -1.844416e-02 -3.953962e-01 8.803484e-01 9.652418e-01 > Transition dipole moment: 0 -> 15 6.132111e-04 -1.910272e-03 -4.599911e-04 2.058339e-03 1.558627e-03 -4.855429e-03 -1.169181e-03 5.231777e-03 > Transition dipole moment: 0 -> 16 6.806224e-04 -1.728676e-03 8.035432e-02 8.037579e-02 1.729970e-03 -4.393857e-03 2.042403e-01 2.042949e-01 > Transition dipole moment: 0 -> 17 9.205990e-02 -6.626389e-03 -1.213136e-03 9.230605e-02 2.339930e-01 -1.684260e-02 -3.083486e-03 2.346186e-01 > Transition dipole moment: 0 -> 18 5.535543e-01 -1.620101e-02 1.228796e-04 5.537913e-01 1.406995e+00 -4.117887e-02 3.123288e-04 1.407597e+00 > Transition dipole moment: 0 -> 19 -4.276996e-04 -1.396978e-03 4.337180e-03 4.576636e-03 -1.087104e-03 -3.550764e-03 1.102401e-02 1.163265e-02 > Transition dipole moment: 0 -> 20 -4.576042e-03 4.834858e-03 1.027667e-03 6.735883e-03 -1.163114e-02 1.228899e-02 2.612069e-03 1.712091e-02 > Transition dipole moment: 0 -> 21 -5.430004e-03 1.601577e-02 1.752924e-01 1.761062e-01 -1.380170e-02 4.070803e-02 4.455489e-01 4.476175e-01 > Transition dipole moment: 0 -> 22 -1.967213e-03 2.279288e-03 -2.134098e-04 3.018381e-03 -5.000158e-03 5.793374e-03 -5.424337e-04 7.671961e-03 > Transition dipole moment: 0 -> 23 3.034460e-04 -3.957460e-04 8.353184e-04 9.728572e-04 7.712829e-04 -1.005886e-03 2.123168e-03 2.472757e-03 > Transition dipole moment: 0 -> 24 -1.720617e-03 2.919234e-02 -1.602526e-06 2.924300e-02 -4.373373e-03 7.419955e-02 -4.073217e-06 7.432832e-02 > Transition dipole moment: 0 -> 25 -5.936463e-03 1.886838e-01 -1.506944e-02 1.893777e-01 -1.508899e-02 4.795865e-01 -3.830269e-02 4.813502e-01 > Transition dipole moment: 0 -> 26 2.113253e-03 2.514416e-02 -4.117122e-04 2.523617e-02 5.371354e-03 6.391010e-02 -1.046468e-03 6.414396e-02 > Transition dipole moment: 0 -> 27 6.949625e-02 -4.798131e-03 7.264062e-05 6.966173e-02 1.766419e-01 -1.219563e-02 1.846341e-04 1.770625e-01 > Transition dipole moment: 0 -> 28 -7.415263e-04 -4.572614e-05 3.590678e-03 3.666731e-03 -1.884772e-03 -1.162243e-04 9.126595e-03 9.319904e-03 > Transition dipole moment: 0 -> 29 7.295746e-04 7.584687e-04 3.380568e-03 3.540592e-03 1.854394e-03 1.927836e-03 8.592548e-03 8.999290e-03 > Transition dipole moment: 0 -> 30 4.148364e-02 -1.503146e-02 4.999623e-03 4.440533e-02 1.054409e-01 -3.820616e-02 1.270778e-02 1.128671e-01 > Transition dipole moment: 0 -> 31 -8.853691e-04 6.803103e-03 -2.474594e-02 2.567932e-02 -2.250384e-03 1.729177e-02 -6.289791e-02 6.527034e-02 > Transition dipole moment: 0 -> 32 -1.727709e-02 -2.391193e-02 -7.240577e-03 3.037604e-02 -4.391398e-02 -6.077807e-02 -1.840371e-02 7.720821e-02 > Transition dipole moment: 0 -> 33 1.250884e-03 -1.090756e-02 5.395719e-02 5.506286e-02 3.179431e-03 -2.772425e-02 1.371455e-01 1.399558e-01 > Transition dipole moment: 0 -> 34 2.411139e-02 4.978214e-02 1.479295e-02 5.725777e-02 6.128505e-02 1.265336e-01 3.759993e-02 1.455348e-01 > Transition dipole moment: 0 -> 35 6.226320e-02 9.907185e-03 -8.690000e-03 6.364255e-02 1.582573e-01 2.518156e-02 -2.208778e-02 1.617633e-01 > Transition dipole moment: 0 -> 36 9.635872e-03 -1.083334e-02 3.249172e-02 3.557981e-02 2.449195e-02 -2.753560e-02 8.258574e-02 9.043489e-02 > Transition dipole moment: 0 -> 37 -2.585384e-02 3.773982e-02 2.098166e-02 5.032838e-02 -6.571392e-02 9.592509e-02 5.333006e-02 1.279220e-01 > Transition dipole moment: 0 -> 38 1.987944e-02 -3.151857e-02 1.546417e-02 4.034542e-02 5.052850e-02 -8.011223e-02 3.930601e-02 1.025478e-01 > Transition dipole moment: 0 -> 39 9.358366e-02 -2.583612e-03 3.277476e-03 9.367666e-02 2.378660e-01 -6.566888e-03 8.330514e-03 2.381024e-01 > Transition dipole moment: 0 -> 40 -2.121867e-02 2.819421e-03 2.188450e-02 3.061230e-02 -5.393250e-02 7.166254e-03 5.562486e-02 7.780871e-02 > Transition dipole moment: 0 -> 41 8.135149e-02 -2.050442e-02 -2.778422e-03 8.394174e-02 2.067749e-01 -5.211706e-02 -7.062046e-03 2.133587e-01 > Transition dipole moment: 0 -> 42 2.137909e-01 -1.906193e-02 -2.085162e-03 2.146492e-01 5.434025e-01 -4.845060e-02 -5.299955e-03 5.455839e-01 > Transition dipole moment: 0 -> 43 -4.330563e-02 2.869868e-03 9.543046e-04 4.341110e-02 -1.100719e-01 7.294479e-03 2.425601e-03 1.103400e-01 > Transition dipole moment: 0 -> 44 -1.361506e-03 3.009007e-03 7.289485e-02 7.296963e-02 -3.460604e-03 7.648135e-03 1.852803e-01 1.854703e-01 > Transition dipole moment: 0 -> 45 -9.507619e-03 8.751733e-02 3.362643e-03 8.809645e-02 -2.416596e-02 2.224469e-01 8.546989e-03 2.239189e-01 > Transition dipole moment: 0 -> 46 2.616599e-01 -2.958601e-03 1.746857e-03 2.616825e-01 6.650733e-01 -7.520016e-03 4.440068e-03 6.651307e-01 > Transition dipole moment: 0 -> 47 -5.714431e-02 -4.582469e-03 1.848198e-03 5.735754e-02 -1.452464e-01 -1.164748e-02 4.697651e-03 1.457883e-01 > Transition dipole moment: 0 -> 48 7.118090e-03 -1.533227e-03 -3.355731e-02 3.433819e-02 1.809238e-02 -3.897076e-03 -8.529420e-02 8.727899e-02 > Transition dipole moment: 0 -> 49 1.566322e-02 -3.421179e-02 2.121289e-03 3.768664e-02 3.981194e-02 -8.695771e-02 5.391781e-03 9.578990e-02 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 1.566540e-01 4.262807e+00 > Core repulsion: 2.653413e+01 7.220363e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): 1.258433e+01 3.424398e+02 > Total: 1.274098e+01 3.467026e+02 > Error: 5.667189e-03 1.542133e-01 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.815279e-03 3.773439e-02 -3.691111e-05 -9.606040e-04 1.996818e-02 -1.953252e-05 > Atom coordinates: 1 C 2.824828e+00 -2.840237e-02 3.778706e-03 1.494834e+00 -1.502988e-02 1.999605e-03 > Atom coordinates: 2 H -6.718594e-01 1.986504e+00 1.946505e-03 -3.555327e-01 1.051213e+00 1.030046e-03 > Atom coordinates: 3 H -7.054198e-01 -9.922521e-01 -1.753823e+00 -3.732921e-01 -5.250772e-01 -9.280831e-01 > Atom coordinates: 4 H -7.093199e-01 -9.931053e-01 1.719301e+00 -3.753559e-01 -5.255287e-01 9.098147e-01 > Atom coordinates: 5 H 3.509149e+00 9.929806e-01 -1.719636e+00 1.856962e+00 5.254627e-01 -9.099923e-01 > Atom coordinates: 6 H 3.467431e+00 1.000634e+00 1.737379e+00 1.834885e+00 5.295125e-01 9.193812e-01 > Atom coordinates: 7 H 3.524817e+00 -1.986379e+00 -2.453161e-05 1.865253e+00 -1.051146e+00 -1.298157e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965637e-04 7.459748e-01 2.121223e-03 5.273588e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -1.153852e-01 -3.787500e-03 -2.333301e-03 -9.614323e+00 -3.155884e-01 -1.944193e-01 > Atom momenta: 1 C 1.243207e-01 -3.599050e-03 -4.525439e-05 1.035886e+01 -2.998861e-01 -3.770763e-03 > Atom momenta: 2 H -5.557780e-02 1.014982e-01 3.026250e-04 -4.630948e+00 8.457208e+00 2.521583e-02 > Atom momenta: 3 H -5.216518e-02 -4.594814e-02 -8.115477e-02 -4.346595e+00 -3.828568e+00 -6.762115e+00 > Atom momenta: 4 H -5.380789e-02 -4.746327e-02 8.246903e-02 -4.483472e+00 -3.954814e+00 6.871624e+00 > Atom momenta: 5 H 5.082544e-02 5.482967e-02 -9.326914e-02 4.234963e+00 4.568610e+00 -7.771528e+00 > Atom momenta: 6 H 4.905319e-02 5.532888e-02 9.416090e-02 4.087292e+00 4.610206e+00 7.845833e+00 > Atom momenta: 7 H 5.273676e-02 -1.108588e-01 -1.300948e-04 4.394221e+00 -9.237168e+00 -1.083998e-02 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -3.383851e+00 -9.208001e+01 > Energy of MO: 1 occ -2.904180e+00 -7.902739e+01 > Energy of MO: 2 occ -2.776539e+00 -7.555409e+01 > Energy of MO: 3 occ -2.772172e+00 -7.543525e+01 > Energy of MO: 4 occ -2.550017e+00 -6.939006e+01 > Energy of MO: 5 occ -2.283772e+00 -6.214509e+01 > Energy of MO: 6 occ -2.277190e+00 -6.196600e+01 > Energy of MO: 7 unocc -2.080141e+00 -5.660397e+01 > Energy of MO: 8 unocc -1.987772e+00 -5.409047e+01 > Energy of MO: 9 unocc -1.986913e+00 -5.406708e+01 > Energy of MO: 10 unocc -1.811922e+00 -4.930531e+01 > Energy of MO: 11 unocc -1.656371e+00 -4.507252e+01 > Energy of MO: 12 unocc -1.638949e+00 -4.459842e+01 > Energy of MO: 13 unocc -1.628901e+00 -4.432500e+01 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): 1.235527e+01 3.362066e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.643511e+01 7.193417e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.942093e-02 -9.894743e-03 -1.367977e-02 3.392099e-02 -7.478056e-02 -2.514993e-02 -3.477052e-02 8.621857e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.453310e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798629e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 1.393459e-01 3.791824e+00 9.661083e-01 (6 -> 7) > Excitation energies: 2 1.467987e-01 3.994628e+00 2.892032e-02 (6 -> 7) > Excitation energies: 3 2.616485e-01 7.119874e+00 9.965972e-01 (6 -> 9) > Excitation energies: 4 2.640593e-01 7.185478e+00 9.391193e-01 (6 -> 8) > Excitation energies: 5 2.690621e-01 7.321611e+00 1.931969e-02 (6 -> 8) > Excitation energies: 6 2.722513e-01 7.408395e+00 9.556989e-01 (6 -> 10) > Excitation energies: 7 2.724900e-01 7.414890e+00 3.353132e-01 (6 -> 8) > Excitation energies: 8 2.808395e-01 7.642093e+00 2.262403e-01 (5 -> 7) > Excitation energies: 9 4.140103e-01 1.126588e+01 9.787631e-01 (6 -> 11) > Excitation energies: 10 4.230125e-01 1.151085e+01 -1.068907e-01 (5 -> 7) > Excitation energies: 11 4.406043e-01 1.198955e+01 7.478497e-01 (6 -> 13) > Excitation energies: 12 4.410347e-01 1.200126e+01 1.106454e-01 (6 -> 13) > Excitation energies: 13 4.481589e-01 1.219512e+01 7.095031e-01 (6 -> 12) > Excitation energies: 14 4.484975e-01 1.220434e+01 7.472070e-01 (5 -> 12) > Excitation energies: 15 5.446132e-01 1.481980e+01 1.092701e-02 (5 -> 13) > Excitation energies: 16 5.447448e-01 1.482338e+01 9.555613e-01 (4 -> 8) > Excitation energies: 17 5.818007e-01 1.583173e+01 4.304512e-01 (5 -> 13) > Excitation energies: 18 6.180689e-01 1.681865e+01 -6.322524e-01 (4 -> 10) > Excitation energies: 19 6.910987e-01 1.880590e+01 1.485229e-02 (6 -> 11) > Excitation energies: 20 6.954518e-01 1.892436e+01 1.487385e-02 (5 -> 11) > Excitation energies: 21 7.792055e-01 2.120343e+01 9.825896e-01 (4 -> 12) > Excitation energies: 22 7.838013e-01 2.132849e+01 1.017145e-02 (4 -> 11) > Excitation energies: 23 7.846307e-01 2.135106e+01 7.580305e-03 (6 -> 9) > Excitation energies: 24 7.870640e-01 2.141727e+01 9.639544e-01 (4 -> 13) > Excitation energies: 25 7.881635e-01 2.144719e+01 -1.532071e-02 (4 -> 13) > Excitation energies: 26 7.889944e-01 2.146980e+01 5.000149e-02 (4 -> 13) > Excitation energies: 27 8.080111e-01 2.198728e+01 -5.983680e-02 (4 -> 10) > Excitation energies: 28 9.071261e-01 2.468435e+01 2.474101e-02 (4 -> 8) > Excitation energies: 29 9.074499e-01 2.469317e+01 4.908794e-02 (4 -> 11) > Excitation energies: 30 9.213711e-01 2.507198e+01 7.011120e-01 (4 -> 11) > Excitation energies: 31 9.568531e-01 2.603751e+01 9.987546e-01 (3 -> 10) > Excitation energies: 32 9.617216e-01 2.616999e+01 9.930031e-01 (2 -> 10) > Excitation energies: 33 1.112175e+00 3.026405e+01 9.988106e-01 (3 -> 11) > Excitation energies: 34 1.116042e+00 3.036929e+01 9.774356e-01 (2 -> 11) > Excitation energies: 35 1.123126e+00 3.056206e+01 8.327802e-01 (3 -> 12) > Excitation energies: 36 1.133622e+00 3.084767e+01 9.582938e-01 (2 -> 12) > Excitation energies: 37 1.138474e+00 3.097970e+01 7.608218e-01 (3 -> 13) > Excitation energies: 38 1.141031e+00 3.104927e+01 7.332030e-01 (2 -> 13) > Excitation energies: 39 1.177800e+00 3.204981e+01 3.918078e-01 (1 -> 10) > Excitation energies: 40 1.206886e+00 3.284131e+01 1.563479e-01 (4 -> 12) > Excitation energies: 41 1.214690e+00 3.305367e+01 -3.023736e-01 (1 -> 11) > Excitation energies: 42 1.227470e+00 3.340143e+01 -5.299201e-01 (1 -> 11) > Excitation energies: 43 1.296892e+00 3.529050e+01 9.974382e-01 (0 -> 7) > Excitation energies: 44 1.391705e+00 3.787052e+01 9.993165e-01 (0 -> 8) > Excitation energies: 45 1.392341e+00 3.788783e+01 9.992704e-01 (0 -> 9) > Excitation energies: 46 1.588708e+00 4.323128e+01 9.748334e-01 (0 -> 10) > Excitation energies: 47 1.706583e+00 4.643887e+01 9.915369e-01 (0 -> 11) > Excitation energies: 48 1.719353e+00 4.678634e+01 9.954429e-01 (0 -> 12) > Excitation energies: 49 1.729365e+00 4.705880e+01 9.949925e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 > Total dipole moment: 1 8.237428e+00 -1.837578e-01 9.927655e-03 8.239484e+00 2.093746e+01 -4.670659e-01 2.523359e-02 2.094268e+01 > Total dipole moment: 2 6.934678e+00 -1.573134e-01 1.360458e-03 6.936462e+00 1.762620e+01 -3.998508e-01 3.457941e-03 1.763073e+01 > Total dipole moment: 3 8.156728e+00 -1.728703e-01 6.710129e-03 8.158562e+00 2.073234e+01 -4.393926e-01 1.705545e-02 2.073700e+01 > Total dipole moment: 4 8.022678e+00 -1.817438e-01 8.100167e-03 8.024741e+00 2.039162e+01 -4.619466e-01 2.058858e-02 2.039686e+01 > Total dipole moment: 5 6.934277e+00 -1.573039e-01 1.356964e-03 6.936061e+00 1.762518e+01 -3.998268e-01 3.449060e-03 1.762971e+01 > Total dipole moment: 6 7.244878e+00 -1.743692e-01 1.855801e-03 7.246976e+00 1.841465e+01 -4.432025e-01 4.716976e-03 1.841998e+01 > Total dipole moment: 7 7.076137e+00 -1.608345e-01 2.215474e-03 7.077965e+00 1.798575e+01 -4.088006e-01 5.631175e-03 1.799040e+01 > Total dipole moment: 8 7.005539e+00 -1.581131e-01 1.461279e-03 7.007323e+00 1.780631e+01 -4.018834e-01 3.714201e-03 1.781084e+01 > Total dipole moment: 9 7.285820e+00 -2.825737e-01 -3.796408e-02 7.291396e+00 1.851871e+01 -7.182310e-01 -9.649509e-02 1.853288e+01 > Total dipole moment: 10 6.951456e+00 -1.596961e-01 1.285260e-03 6.953291e+00 1.766884e+01 -4.059070e-01 3.266805e-03 1.767351e+01 > Total dipole moment: 11 7.078944e+00 5.761693e-02 2.610786e-02 7.079227e+00 1.799288e+01 1.464477e-01 6.635957e-02 1.799360e+01 > Total dipole moment: 12 6.938613e+00 -1.537526e-01 1.890524e-03 6.940317e+00 1.763620e+01 -3.908003e-01 4.805233e-03 1.764053e+01 > Total dipole moment: 13 7.046468e+00 -3.321068e-01 2.665573e-03 7.054290e+00 1.791034e+01 -8.441316e-01 6.775212e-03 1.793022e+01 > Total dipole moment: 14 7.149104e+00 -2.056693e-01 1.496920e-02 7.152077e+00 1.817121e+01 -5.227594e-01 3.804791e-02 1.817877e+01 > Total dipole moment: 15 6.933564e+00 -1.572696e-01 1.357083e-03 6.935348e+00 1.762337e+01 -3.997395e-01 3.449362e-03 1.762790e+01 > Total dipole moment: 16 7.977380e+00 -1.898734e-01 6.098310e-04 7.979639e+00 2.027648e+01 -4.826102e-01 1.550036e-03 2.028222e+01 > Total dipole moment: 17 7.011949e+00 -1.373932e-01 7.920681e-03 7.013300e+00 1.782260e+01 -3.492187e-01 2.013237e-02 1.782603e+01 > Total dipole moment: 18 7.099125e+00 -1.485975e-01 5.291811e-03 7.100682e+00 1.804418e+01 -3.776973e-01 1.345044e-02 1.804814e+01 > Total dipole moment: 19 6.933809e+00 -1.573224e-01 1.343999e-03 6.935593e+00 1.762399e+01 -3.998737e-01 3.416105e-03 1.762852e+01 > Total dipole moment: 20 6.933810e+00 -1.573162e-01 1.341562e-03 6.935595e+00 1.762399e+01 -3.998580e-01 3.409911e-03 1.762853e+01 > Total dipole moment: 21 7.037212e+00 -5.189102e-01 -7.583564e-03 7.056322e+00 1.788681e+01 -1.318938e+00 -1.927550e-02 1.793539e+01 > Total dipole moment: 22 6.933627e+00 -1.572723e-01 1.351532e-03 6.935410e+00 1.762353e+01 -3.997465e-01 3.435253e-03 1.762806e+01 > Total dipole moment: 23 6.933597e+00 -1.572920e-01 1.353285e-03 6.935381e+00 1.762345e+01 -3.997965e-01 3.439708e-03 1.762798e+01 > Total dipole moment: 24 7.099436e+00 1.886909e-01 3.267556e-02 7.102019e+00 1.804497e+01 4.796045e-01 8.305300e-02 1.805153e+01 > Total dipole moment: 25 6.933629e+00 -1.572241e-01 1.360719e-03 6.935412e+00 1.762353e+01 -3.996240e-01 3.458603e-03 1.762806e+01 > Total dipole moment: 26 6.934013e+00 -1.563534e-01 1.442050e-03 6.935775e+00 1.762451e+01 -3.974107e-01 3.665327e-03 1.762899e+01 > Total dipole moment: 27 6.937257e+00 -1.574642e-01 1.293738e-03 6.939044e+00 1.763275e+01 -4.002341e-01 3.288354e-03 1.763730e+01 > Total dipole moment: 28 6.934374e+00 -1.574373e-01 1.334881e-03 6.936161e+00 1.762542e+01 -4.001658e-01 3.392929e-03 1.762997e+01 > Total dipole moment: 29 6.935078e+00 -1.576650e-01 1.239044e-03 6.936870e+00 1.762721e+01 -4.007445e-01 3.149337e-03 1.763177e+01 > Total dipole moment: 30 7.093084e+00 -2.147011e-01 -2.036093e-02 7.096362e+00 1.802883e+01 -5.457160e-01 -5.175234e-02 1.803716e+01 > Total dipole moment: 31 6.217452e+00 -1.508203e-01 -4.727440e-03 6.219283e+00 1.580319e+01 -3.833471e-01 -1.201596e-02 1.580784e+01 > Total dipole moment: 32 6.226937e+00 -1.464224e-01 -3.984579e-03 6.228659e+00 1.582730e+01 -3.721688e-01 -1.012779e-02 1.583168e+01 > Total dipole moment: 33 6.313675e+00 -2.647669e-01 -4.649733e-02 6.319395e+00 1.604776e+01 -6.729705e-01 -1.181845e-01 1.606230e+01 > Total dipole moment: 34 6.328333e+00 -2.610817e-01 -4.384757e-02 6.333868e+00 1.608502e+01 -6.636035e-01 -1.114494e-01 1.609909e+01 > Total dipole moment: 35 6.310756e+00 -3.775290e-01 -2.872010e-03 6.322039e+00 1.604035e+01 -9.595831e-01 -7.299922e-03 1.606902e+01 > Total dipole moment: 36 6.169030e+00 -4.846918e-01 -4.321940e-03 6.188043e+00 1.568011e+01 -1.231964e+00 -1.098528e-02 1.572844e+01 > Total dipole moment: 37 6.242910e+00 1.338075e-01 3.155716e-02 6.244424e+00 1.586790e+01 3.401048e-01 8.021032e-02 1.587175e+01 > Total dipole moment: 38 6.239604e+00 2.069226e-01 3.628025e-02 6.243140e+00 1.585950e+01 5.259449e-01 9.221521e-02 1.586848e+01 > Total dipole moment: 39 6.811871e+00 -1.509971e-01 -9.459148e-04 6.813544e+00 1.731405e+01 -3.837964e-01 -2.404276e-03 1.731830e+01 > Total dipole moment: 40 6.930720e+00 -1.678919e-01 5.650630e-04 6.932753e+00 1.761614e+01 -4.267386e-01 1.436247e-03 1.762130e+01 > Total dipole moment: 41 6.887069e+00 -1.617637e-01 -2.332435e-03 6.888969e+00 1.750519e+01 -4.111624e-01 -5.928459e-03 1.751002e+01 > Total dipole moment: 42 6.650054e+00 -1.202773e-01 -6.651851e-03 6.651145e+00 1.690275e+01 -3.057145e-01 -1.690732e-02 1.690553e+01 > Total dipole moment: 43 7.515696e+00 -1.679612e-01 3.474661e-03 7.517573e+00 1.910300e+01 -4.269148e-01 8.831710e-03 1.910777e+01 > Total dipole moment: 44 7.354136e+00 -1.669695e-01 2.109410e-03 7.356032e+00 1.869235e+01 -4.243941e-01 5.361588e-03 1.869717e+01 > Total dipole moment: 45 7.351452e+00 -1.549165e-01 -1.456138e-04 7.353084e+00 1.868553e+01 -3.937586e-01 -3.701135e-04 1.868968e+01 > Total dipole moment: 46 6.402741e+00 -1.560417e-01 -5.077105e-03 6.404644e+00 1.627415e+01 -3.966184e-01 -1.290472e-02 1.627898e+01 > Total dipole moment: 47 6.469058e+00 -2.668711e-01 -4.614210e-02 6.474725e+00 1.644271e+01 -6.783187e-01 -1.172815e-01 1.645711e+01 > Total dipole moment: 48 6.318908e+00 -5.047556e-01 -6.006655e-03 6.339039e+00 1.606107e+01 -1.282961e+00 -1.526740e-02 1.611223e+01 > Total dipole moment: 49 6.381208e+00 2.462386e-01 3.860461e-02 6.386074e+00 1.621942e+01 6.258762e-01 9.812316e-02 1.623178e+01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 > Electronic dipole moment: 1 8.266849e+00 -1.738631e-01 2.360743e-02 8.268711e+00 2.101224e+01 -4.419160e-01 6.000411e-02 2.101697e+01 > Electronic dipole moment: 2 6.964099e+00 -1.474187e-01 1.504023e-02 6.965675e+00 1.770098e+01 -3.747009e-01 3.822846e-02 1.770498e+01 > Electronic dipole moment: 3 8.186149e+00 -1.629756e-01 2.038990e-02 8.187796e+00 2.080712e+01 -4.142427e-01 5.182597e-02 2.081131e+01 > Electronic dipole moment: 4 8.052099e+00 -1.718490e-01 2.177994e-02 8.053962e+00 2.046640e+01 -4.367967e-01 5.535909e-02 2.047113e+01 > Electronic dipole moment: 5 6.963698e+00 -1.474092e-01 1.503674e-02 6.965274e+00 1.769996e+01 -3.746769e-01 3.821958e-02 1.770396e+01 > Electronic dipole moment: 6 7.274299e+00 -1.644745e-01 1.553557e-02 7.276175e+00 1.848943e+01 -4.180526e-01 3.948749e-02 1.849419e+01 > Electronic dipole moment: 7 7.105558e+00 -1.509398e-01 1.589525e-02 7.107179e+00 1.806053e+01 -3.836507e-01 4.040169e-02 1.806465e+01 > Electronic dipole moment: 8 7.034960e+00 -1.482183e-01 1.514105e-02 7.036538e+00 1.788109e+01 -3.767335e-01 3.848472e-02 1.788510e+01 > Electronic dipole moment: 9 7.315241e+00 -2.726790e-01 -2.428431e-02 7.320361e+00 1.859349e+01 -6.930810e-01 -6.172457e-02 1.860651e+01 > Electronic dipole moment: 10 6.980877e+00 -1.498013e-01 1.496503e-02 6.982500e+00 1.774362e+01 -3.807571e-01 3.803732e-02 1.774775e+01 > Electronic dipole moment: 11 7.108365e+00 6.751168e-02 3.978763e-02 7.108797e+00 1.806767e+01 1.715976e-01 1.011301e-01 1.806876e+01 > Electronic dipole moment: 12 6.968034e+00 -1.438579e-01 1.557030e-02 6.969536e+00 1.771098e+01 -3.656504e-01 3.957575e-02 1.771480e+01 > Electronic dipole moment: 13 7.075889e+00 -3.222121e-01 1.634534e-02 7.083240e+00 1.798512e+01 -8.189816e-01 4.154573e-02 1.800380e+01 > Electronic dipole moment: 14 7.178525e+00 -1.957746e-01 2.864897e-02 7.181251e+00 1.824599e+01 -4.976095e-01 7.281843e-02 1.825292e+01 > Electronic dipole moment: 15 6.962985e+00 -1.473748e-01 1.503686e-02 6.964561e+00 1.769815e+01 -3.745896e-01 3.821988e-02 1.770215e+01 > Electronic dipole moment: 16 8.006801e+00 -1.799787e-01 1.428960e-02 8.008836e+00 2.035126e+01 -4.574603e-01 3.632055e-02 2.035644e+01 > Electronic dipole moment: 17 7.041370e+00 -1.274984e-01 2.160045e-02 7.042557e+00 1.789738e+01 -3.240688e-01 5.490289e-02 1.790040e+01 > Electronic dipole moment: 18 7.128546e+00 -1.387028e-01 1.897158e-02 7.129920e+00 1.811896e+01 -3.525473e-01 4.822096e-02 1.812245e+01 > Electronic dipole moment: 19 6.963230e+00 -1.474276e-01 1.502377e-02 6.964806e+00 1.769877e+01 -3.747237e-01 3.818662e-02 1.770278e+01 > Electronic dipole moment: 20 6.963231e+00 -1.474215e-01 1.502133e-02 6.964808e+00 1.769877e+01 -3.747081e-01 3.818043e-02 1.770278e+01 > Electronic dipole moment: 21 7.066633e+00 -5.090155e-01 6.096207e-03 7.084944e+00 1.796159e+01 -1.293788e+00 1.549502e-02 1.800814e+01 > Electronic dipole moment: 22 6.963048e+00 -1.473776e-01 1.503130e-02 6.964623e+00 1.769831e+01 -3.745965e-01 3.820577e-02 1.770231e+01 > Electronic dipole moment: 23 6.963018e+00 -1.473973e-01 1.503306e-02 6.964594e+00 1.769823e+01 -3.746466e-01 3.821023e-02 1.770224e+01 > Electronic dipole moment: 24 7.128857e+00 1.985856e-01 4.635533e-02 7.131773e+00 1.811975e+01 5.047544e-01 1.178235e-01 1.812716e+01 > Electronic dipole moment: 25 6.963050e+00 -1.473294e-01 1.504049e-02 6.964625e+00 1.769831e+01 -3.744740e-01 3.822912e-02 1.770231e+01 > Electronic dipole moment: 26 6.963434e+00 -1.464586e-01 1.512182e-02 6.964990e+00 1.769929e+01 -3.722607e-01 3.843585e-02 1.770324e+01 > Electronic dipole moment: 27 6.966678e+00 -1.475694e-01 1.497351e-02 6.968257e+00 1.770753e+01 -3.750842e-01 3.805887e-02 1.771155e+01 > Electronic dipole moment: 28 6.963795e+00 -1.475426e-01 1.501465e-02 6.965374e+00 1.770021e+01 -3.750159e-01 3.816345e-02 1.770422e+01 > Electronic dipole moment: 29 6.964499e+00 -1.477703e-01 1.491882e-02 6.966083e+00 1.770200e+01 -3.755946e-01 3.791986e-02 1.770602e+01 > Electronic dipole moment: 30 7.122505e+00 -2.048064e-01 -6.681162e-03 7.125452e+00 1.810361e+01 -5.205660e-01 -1.698182e-02 1.811110e+01 > Electronic dipole moment: 31 6.246873e+00 -1.409256e-01 8.952332e-03 6.248469e+00 1.587797e+01 -3.581972e-01 2.275456e-02 1.588203e+01 > Electronic dipole moment: 32 6.256358e+00 -1.365277e-01 9.695193e-03 6.257855e+00 1.590208e+01 -3.470189e-01 2.464273e-02 1.590588e+01 > Electronic dipole moment: 33 6.343095e+00 -2.548722e-01 -3.281756e-02 6.348299e+00 1.612254e+01 -6.478206e-01 -8.341394e-02 1.613577e+01 > Electronic dipole moment: 34 6.357754e+00 -2.511869e-01 -3.016780e-02 6.362786e+00 1.615980e+01 -6.384536e-01 -7.667891e-02 1.617259e+01 > Electronic dipole moment: 35 6.340177e+00 -3.676342e-01 1.080776e-02 6.350836e+00 1.611513e+01 -9.344332e-01 2.747060e-02 1.614222e+01 > Electronic dipole moment: 36 6.198451e+00 -4.747971e-01 9.357831e-03 6.216616e+00 1.575489e+01 -1.206814e+00 2.378524e-02 1.580106e+01 > Electronic dipole moment: 37 6.272331e+00 1.437022e-01 4.523694e-02 6.274140e+00 1.594268e+01 3.652547e-01 1.149808e-01 1.594728e+01 > Electronic dipole moment: 38 6.269025e+00 2.168174e-01 4.996002e-02 6.272972e+00 1.593428e+01 5.510949e-01 1.269857e-01 1.594431e+01 > Electronic dipole moment: 39 6.841292e+00 -1.411024e-01 1.273386e-02 6.842758e+00 1.738883e+01 -3.586465e-01 3.236624e-02 1.739256e+01 > Electronic dipole moment: 40 6.960141e+00 -1.579971e-01 1.424483e-02 6.961948e+00 1.769092e+01 -4.015887e-01 3.620677e-02 1.769551e+01 > Electronic dipole moment: 41 6.916490e+00 -1.518689e-01 1.134734e-02 6.918166e+00 1.757997e+01 -3.860124e-01 2.884206e-02 1.758423e+01 > Electronic dipole moment: 42 6.679475e+00 -1.103826e-01 7.027921e-03 6.680390e+00 1.697753e+01 -2.805645e-01 1.786320e-02 1.697986e+01 > Electronic dipole moment: 43 7.545117e+00 -1.580664e-01 1.715443e-02 7.546792e+00 1.917778e+01 -4.017649e-01 4.360223e-02 1.918203e+01 > Electronic dipole moment: 44 7.383557e+00 -1.570747e-01 1.578918e-02 7.385244e+00 1.876713e+01 -3.992442e-01 4.013211e-02 1.877142e+01 > Electronic dipole moment: 45 7.380873e+00 -1.450218e-01 1.353416e-02 7.382310e+00 1.876031e+01 -3.686087e-01 3.440041e-02 1.876396e+01 > Electronic dipole moment: 46 6.432162e+00 -1.461469e-01 8.602667e-03 6.433828e+00 1.634893e+01 -3.714685e-01 2.186580e-02 1.635316e+01 > Electronic dipole moment: 47 6.498479e+00 -2.569763e-01 -3.246232e-02 6.503639e+00 1.651749e+01 -6.531688e-01 -8.251101e-02 1.653060e+01 > Electronic dipole moment: 48 6.348329e+00 -4.948609e-01 7.673117e-03 6.367592e+00 1.613585e+01 -1.257811e+00 1.950312e-02 1.618481e+01 > Electronic dipole moment: 49 6.410629e+00 2.561333e-01 5.228438e-02 6.415957e+00 1.629420e+01 6.510261e-01 1.328937e-01 1.630774e+01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 -1.126773e-03 4.202113e-04 7.720641e-03 7.813738e-03 -2.863973e-03 1.068071e-03 1.962392e-02 1.986054e-02 > Transition dipole moment: 0 -> 2 -6.636229e-07 1.138485e-05 2.305372e-04 2.308191e-04 -1.686761e-06 2.893740e-05 5.859671e-04 5.866836e-04 > Transition dipole moment: 0 -> 3 -3.027460e-02 -4.729768e-03 5.766905e-03 3.117979e-02 -7.695036e-02 -1.202187e-02 1.465801e-02 7.925112e-02 > Transition dipole moment: 0 -> 4 -1.355976e-01 4.596009e-03 1.853869e-03 1.356881e-01 -3.446548e-01 1.168189e-02 4.712066e-03 3.448849e-01 > Transition dipole moment: 0 -> 5 -2.178161e-03 1.963035e-04 2.986721e-04 2.207289e-03 -5.536334e-03 4.989539e-04 7.591490e-04 5.610371e-03 > Transition dipole moment: 0 -> 6 -4.352345e-03 -1.328081e-02 -1.709529e-01 1.715233e-01 -1.106256e-02 -3.375645e-02 -4.345191e-01 4.359687e-01 > Transition dipole moment: 0 -> 7 -4.729815e-02 7.686189e-03 -1.654624e-02 5.069488e-02 -1.202199e-01 1.953635e-02 -4.205636e-02 1.288536e-01 > Transition dipole moment: 0 -> 8 2.158245e-04 2.762175e-03 8.386735e-03 8.832526e-03 5.485712e-04 7.020750e-03 2.131696e-02 2.245005e-02 > Transition dipole moment: 0 -> 9 -1.129108e-02 2.280048e-02 4.636113e-01 4.643089e-01 -2.869907e-02 5.795305e-02 1.178383e+00 1.180156e+00 > Transition dipole moment: 0 -> 10 2.870436e-03 2.198213e-02 2.540531e-02 3.371770e-02 7.295922e-03 5.587301e-02 6.457388e-02 8.570187e-02 > Transition dipole moment: 0 -> 11 -5.494729e-03 -4.625300e-02 1.523611e-01 1.593218e-01 -1.396621e-02 -1.175634e-01 3.872633e-01 4.049557e-01 > Transition dipole moment: 0 -> 12 1.166968e-02 6.908566e-03 2.491487e-02 2.836654e-02 2.966137e-02 1.755983e-02 6.332729e-02 7.210056e-02 > Transition dipole moment: 0 -> 13 6.004305e-02 1.877401e-01 1.045470e-01 2.231179e-01 1.526142e-01 4.771878e-01 2.657320e-01 5.671092e-01 > Transition dipole moment: 0 -> 14 -7.207821e-03 -1.570652e-01 3.458545e-01 3.799168e-01 -1.832046e-02 -3.992200e-01 8.790748e-01 9.656525e-01 > Transition dipole moment: 0 -> 15 5.709715e-04 -1.905775e-03 -5.250818e-04 2.057595e-03 1.451265e-03 -4.843998e-03 -1.334625e-03 5.229886e-03 > Transition dipole moment: 0 -> 16 6.608160e-04 -1.850672e-03 7.851054e-02 7.853513e-02 1.679627e-03 -4.703939e-03 1.995539e-01 1.996164e-01 > Transition dipole moment: 0 -> 17 8.988065e-02 -6.665790e-03 -1.247937e-03 9.013613e-02 2.284539e-01 -1.694275e-02 -3.171941e-03 2.291032e-01 > Transition dipole moment: 0 -> 18 5.531418e-01 -1.616621e-02 1.189364e-04 5.533780e-01 1.405947e+00 -4.109041e-02 3.023062e-04 1.406547e+00 > Transition dipole moment: 0 -> 19 -4.187949e-04 -1.379118e-03 4.286964e-03 4.522767e-03 -1.064471e-03 -3.505369e-03 1.089638e-02 1.149573e-02 > Transition dipole moment: 0 -> 20 -4.544338e-03 4.779870e-03 1.015191e-03 6.672989e-03 -1.155056e-02 1.214922e-02 2.580359e-03 1.696105e-02 > Transition dipole moment: 0 -> 21 -5.388859e-03 1.590398e-02 1.751522e-01 1.759553e-01 -1.369712e-02 4.042388e-02 4.451926e-01 4.472339e-01 > Transition dipole moment: 0 -> 22 -2.019990e-03 2.905726e-03 -2.528718e-04 3.547894e-03 -5.134303e-03 7.385621e-03 -6.427360e-04 9.017848e-03 > Transition dipole moment: 0 -> 23 3.060598e-04 -2.557584e-04 6.671003e-04 7.772437e-04 7.779265e-04 -6.500733e-04 1.695600e-03 1.975557e-03 > Transition dipole moment: 0 -> 24 -5.930883e-03 1.922234e-01 -1.478763e-02 1.928826e-01 -1.507481e-02 4.885832e-01 -3.758641e-02 4.902587e-01 > Transition dipole moment: 0 -> 25 -7.183158e-04 -2.617005e-03 2.318942e-03 3.569619e-03 -1.825777e-03 -6.651765e-03 5.894163e-03 9.073069e-03 > Transition dipole moment: 0 -> 26 2.650871e-03 8.662368e-03 7.211495e-04 9.087563e-03 6.737844e-03 2.201755e-02 1.832979e-03 2.309829e-02 > Transition dipole moment: 0 -> 27 6.928077e-02 -4.563218e-03 7.541262e-05 6.943093e-02 1.760942e-01 -1.159855e-02 1.916798e-04 1.764759e-01 > Transition dipole moment: 0 -> 28 -6.231310e-04 -5.702291e-05 3.617391e-03 3.671112e-03 -1.583841e-03 -1.449378e-04 9.194493e-03 9.331037e-03 > Transition dipole moment: 0 -> 29 4.933180e-04 8.201523e-04 3.286876e-03 3.423386e-03 1.253890e-03 2.084620e-03 8.354408e-03 8.701380e-03 > Transition dipole moment: 0 -> 30 3.933301e-02 -1.491268e-02 4.924868e-03 4.235243e-02 9.997456e-02 -3.790427e-02 1.251777e-02 1.076492e-01 > Transition dipole moment: 0 -> 31 -8.571460e-04 6.832667e-03 -2.489312e-02 2.582804e-02 -2.178648e-03 1.736691e-02 -6.327201e-02 6.564833e-02 > Transition dipole moment: 0 -> 32 -1.694262e-02 -2.409643e-02 -7.252587e-03 3.033629e-02 -4.306386e-02 -6.124704e-02 -1.843424e-02 7.710718e-02 > Transition dipole moment: 0 -> 33 1.329945e-03 -1.062090e-02 5.365538e-02 5.471263e-02 3.380385e-03 -2.699563e-02 1.363784e-01 1.390657e-01 > Transition dipole moment: 0 -> 34 2.553124e-02 4.963463e-02 1.454244e-02 5.767949e-02 6.489395e-02 1.261587e-01 3.696319e-02 1.466067e-01 > Transition dipole moment: 0 -> 35 6.201071e-02 9.023652e-03 -9.113549e-03 6.332307e-02 1.576155e-01 2.293584e-02 -2.316433e-02 1.609512e-01 > Transition dipole moment: 0 -> 36 9.583319e-03 -1.080674e-02 3.237720e-02 3.545291e-02 2.435837e-02 -2.746799e-02 8.229466e-02 9.011233e-02 > Transition dipole moment: 0 -> 37 -2.599489e-02 3.782631e-02 2.064354e-02 5.032613e-02 -6.607243e-02 9.614492e-02 5.247064e-02 1.279163e-01 > Transition dipole moment: 0 -> 38 2.001073e-02 -3.160362e-02 1.530196e-02 4.041495e-02 5.086222e-02 -8.032840e-02 3.889372e-02 1.027246e-01 > Transition dipole moment: 0 -> 39 9.148838e-02 -2.432401e-03 3.253475e-03 9.157852e-02 2.325403e-01 -6.182547e-03 8.269510e-03 2.327694e-01 > Transition dipole moment: 0 -> 40 -2.134816e-02 2.789061e-03 2.197164e-02 3.076159e-02 -5.426161e-02 7.089087e-03 5.584634e-02 7.818818e-02 > Transition dipole moment: 0 -> 41 8.290023e-02 -2.037970e-02 -2.913205e-03 8.541819e-02 2.107114e-01 -5.180003e-02 -7.404631e-03 2.171114e-01 > Transition dipole moment: 0 -> 42 2.088017e-01 -1.936621e-02 -2.087630e-03 2.097083e-01 5.307211e-01 -4.922400e-02 -5.306227e-03 5.330254e-01 > Transition dipole moment: 0 -> 43 -4.301934e-02 2.880954e-03 9.581014e-04 4.312634e-02 -1.093443e-01 7.322656e-03 2.435251e-03 1.096162e-01 > Transition dipole moment: 0 -> 44 -1.340193e-03 2.932262e-03 7.267611e-02 7.274759e-02 -3.406432e-03 7.453067e-03 1.847243e-01 1.849060e-01 > Transition dipole moment: 0 -> 45 -9.399414e-03 8.720891e-02 3.497781e-03 8.778370e-02 -2.389093e-02 2.216630e-01 8.890475e-03 2.231240e-01 > Transition dipole moment: 0 -> 46 2.601887e-01 -2.954864e-03 1.732603e-03 2.602112e-01 6.613338e-01 -7.510516e-03 4.403839e-03 6.613912e-01 > Transition dipole moment: 0 -> 47 -5.440531e-02 -4.674246e-03 1.810128e-03 5.463573e-02 -1.382845e-01 -1.188075e-02 4.600888e-03 1.388702e-01 > Transition dipole moment: 0 -> 48 7.071528e-03 -1.442090e-03 -3.305404e-02 3.383276e-02 1.797403e-02 -3.665427e-03 -8.401500e-02 8.599431e-02 > Transition dipole moment: 0 -> 49 1.547237e-02 -3.370221e-02 2.055213e-03 3.714104e-02 3.932686e-02 -8.566248e-02 5.223831e-03 9.440313e-02 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 2.431337e-01 6.616057e+00 > Core repulsion: 2.643511e+01 7.193417e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): 1.249461e+01 3.399984e+02 > Total: 1.273775e+01 3.466145e+02 > Error: 8.905134e-03 2.423230e-01 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.836751e-03 3.770098e-02 -5.752323e-05 -1.501144e-03 1.995050e-02 -3.043998e-05 > Atom coordinates: 1 C 2.825929e+00 -2.843426e-02 3.778313e-03 1.495417e+00 -1.504676e-02 1.999397e-03 > Atom coordinates: 2 H -6.777174e-01 1.997199e+00 1.978434e-03 -3.586326e-01 1.056872e+00 1.046942e-03 > Atom coordinates: 3 H -7.109184e-01 -9.970938e-01 -1.762375e+00 -3.762018e-01 -5.276393e-01 -9.326086e-01 > Atom coordinates: 4 H -7.149916e-01 -9.981064e-01 1.727991e+00 -3.783572e-01 -5.281751e-01 9.144134e-01 > Atom coordinates: 5 H 3.514505e+00 9.987579e-01 -1.729464e+00 1.859796e+00 5.285199e-01 -9.151929e-01 > Atom coordinates: 6 H 3.472600e+00 1.006463e+00 1.747300e+00 1.837621e+00 5.325975e-01 9.246315e-01 > Atom coordinates: 7 H 3.530375e+00 -1.998059e+00 -3.823113e-05 1.868194e+00 -1.057327e+00 -2.023104e-05 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008540e-03 9.965667e-04 7.459748e-01 2.121228e-03 5.273604e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.442678e-01 -4.693126e-03 -2.901605e-03 -1.202093e+01 -3.910486e-01 -2.417725e-01 > Atom momenta: 1 C 1.555145e-01 -4.511245e-03 -5.393281e-05 1.295804e+01 -3.758936e-01 -4.493880e-03 > Atom momenta: 2 H -6.927685e-02 1.264094e-01 3.782034e-04 -5.772402e+00 1.053289e+01 3.151330e-02 > Atom momenta: 3 H -6.503415e-02 -5.723482e-02 -1.011055e-01 -5.418885e+00 -4.769016e+00 -8.424485e+00 > Atom momenta: 4 H -6.707758e-02 -5.911574e-02 1.027345e-01 -5.589151e+00 -4.925742e+00 8.560216e+00 > Atom momenta: 5 H 6.332564e-02 6.828918e-02 -1.161658e-01 5.276526e+00 5.690106e+00 -9.679361e+00 > Atom momenta: 6 H 6.111908e-02 6.891028e-02 1.172759e-01 5.092667e+00 5.741858e+00 9.771863e+00 > Atom momenta: 7 H 6.569720e-02 -1.380539e-01 -1.617822e-04 5.474133e+00 -1.150316e+01 -1.348029e-02 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): 1.274665e+01 3.468568e+02 > Total: 1.274665e+01 3.468568e+02 < Energy of MO: 0 occ -1.391002e+00 -3.785140e+01 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 < Energy of MO: 3 occ -6.836936e-01 -1.860440e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 0 occ -3.404394e+00 -9.263901e+01 > Energy of MO: 1 occ -2.917660e+00 -7.939421e+01 > Energy of MO: 2 occ -2.787613e+00 -7.585541e+01 > Energy of MO: 3 occ -2.783169e+00 -7.573450e+01 > Energy of MO: 4 occ -2.560711e+00 -6.968106e+01 > Energy of MO: 5 occ -2.295220e+00 -6.245661e+01 > Energy of MO: 6 occ -2.288504e+00 -6.227387e+01 > Energy of MO: 7 unocc -2.089224e+00 -5.685113e+01 > Energy of MO: 8 unocc -1.994534e+00 -5.427446e+01 > Energy of MO: 9 unocc -1.993710e+00 -5.425205e+01 > Energy of MO: 10 unocc -1.819092e+00 -4.950041e+01 > Energy of MO: 11 unocc -1.663183e+00 -4.525788e+01 > Energy of MO: 12 unocc -1.643519e+00 -4.472280e+01 > Energy of MO: 13 unocc -1.633372e+00 -4.444666e+01 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): 1.259617e+01 3.427620e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670201e+01 7.266044e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.775561e-02 -1.127770e-02 -1.412567e-02 3.312242e-02 -7.054774e-02 -2.866506e-02 -3.590387e-02 8.418882e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795395e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7) < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 1 1.402325e-01 3.815951e+00 9.666058e-01 (6 -> 7) > Excitation energies: 2 1.478395e-01 4.022949e+00 2.936382e-02 (6 -> 7) > Excitation energies: 3 2.656482e-01 7.228714e+00 9.964951e-01 (6 -> 9) > Excitation energies: 4 2.681687e-01 7.297301e+00 9.374025e-01 (6 -> 8) > Excitation energies: 5 2.732745e-01 7.436236e+00 1.913352e-02 (6 -> 8) > Excitation energies: 6 2.759907e-01 7.510149e+00 9.611489e-01 (6 -> 10) > Excitation energies: 7 2.767943e-01 7.532017e+00 3.424742e-01 (6 -> 8) > Excitation energies: 8 2.847322e-01 7.748020e+00 2.247233e-01 (5 -> 7) > Excitation energies: 9 4.183504e-01 1.138399e+01 9.798511e-01 (6 -> 11) > Excitation energies: 10 4.274973e-01 1.163289e+01 -1.056566e-01 (5 -> 7) > Excitation energies: 11 4.424208e-01 1.203898e+01 5.088224e-02 (6 -> 12) > Excitation energies: 12 4.466358e-01 1.215368e+01 7.592814e-01 (6 -> 13) > Excitation energies: 13 4.541724e-01 1.235876e+01 7.132220e-01 (6 -> 12) > Excitation energies: 14 4.545409e-01 1.236879e+01 7.516322e-01 (5 -> 12) > Excitation energies: 15 5.484449e-01 1.492406e+01 1.049183e-02 (5 -> 13) > Excitation energies: 16 5.486121e-01 1.492861e+01 9.690836e-01 (4 -> 8) > Excitation energies: 17 5.883604e-01 1.601023e+01 4.256515e-01 (5 -> 13) > Excitation energies: 18 6.217224e-01 1.691806e+01 -6.279478e-01 (4 -> 10) > Excitation energies: 19 6.929669e-01 1.885674e+01 1.514075e-02 (6 -> 11) > Excitation energies: 20 6.973957e-01 1.897725e+01 1.519144e-02 (5 -> 11) > Excitation energies: 21 7.866108e-01 2.140494e+01 9.833469e-01 (4 -> 12) > Excitation energies: 22 7.880141e-01 2.144313e+01 8.802781e-03 (4 -> 11) > Excitation energies: 23 7.888062e-01 2.146468e+01 7.785021e-03 (6 -> 9) > Excitation energies: 24 7.924519e-01 2.156389e+01 1.017461e-02 (4 -> 12) > Excitation energies: 25 7.932346e-01 2.158519e+01 6.635191e-02 (4 -> 13) > Excitation energies: 26 7.946063e-01 2.162251e+01 9.656012e-01 (4 -> 13) > Excitation energies: 27 8.117663e-01 2.208946e+01 -5.966146e-02 (4 -> 10) > Excitation energies: 28 9.135791e-01 2.485995e+01 2.439127e-02 (4 -> 8) > Excitation energies: 29 9.138554e-01 2.486747e+01 5.376021e-02 (4 -> 11) > Excitation energies: 30 9.261049e-01 2.520080e+01 7.054540e-01 (4 -> 11) > Excitation energies: 31 9.605980e-01 2.613941e+01 9.987180e-01 (3 -> 10) > Excitation energies: 32 9.655673e-01 2.627463e+01 9.925597e-01 (2 -> 10) > Excitation energies: 33 1.116280e+00 3.037576e+01 9.987769e-01 (3 -> 11) > Excitation energies: 34 1.120302e+00 3.048520e+01 9.851527e-01 (2 -> 11) > Excitation energies: 35 1.129313e+00 3.073042e+01 8.345432e-01 (3 -> 12) > Excitation energies: 36 1.140014e+00 3.102162e+01 9.561340e-01 (2 -> 12) > Excitation energies: 37 1.144875e+00 3.115388e+01 7.588516e-01 (3 -> 13) > Excitation energies: 38 1.147497e+00 3.122524e+01 7.313091e-01 (2 -> 13) > Excitation energies: 39 1.182445e+00 3.217623e+01 3.890818e-01 (1 -> 10) > Excitation energies: 40 1.214659e+00 3.305282e+01 1.547083e-01 (4 -> 12) > Excitation energies: 41 1.222713e+00 3.327198e+01 -2.756523e-01 (1 -> 11) > Excitation energies: 42 1.237083e+00 3.366300e+01 -5.448647e-01 (1 -> 11) > Excitation energies: 43 1.308131e+00 3.559635e+01 9.974444e-01 (0 -> 7) > Excitation energies: 44 1.405396e+00 3.824308e+01 9.992017e-01 (0 -> 8) > Excitation energies: 45 1.405992e+00 3.825930e+01 9.991551e-01 (0 -> 9) > Excitation energies: 46 1.602190e+00 4.359815e+01 9.743608e-01 (0 -> 10) > Excitation energies: 47 1.720641e+00 4.682140e+01 9.911128e-01 (0 -> 11) > Excitation energies: 48 1.735064e+00 4.721387e+01 9.955541e-01 (0 -> 12) > Excitation energies: 49 1.745164e+00 4.748872e+01 9.950956e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 > Total dipole moment: 1 8.212110e+00 -1.853245e-01 9.416684e-03 8.214206e+00 2.087311e+01 -4.710481e-01 2.393483e-02 2.087843e+01 > Total dipole moment: 2 6.900623e+00 -1.585503e-01 7.925942e-04 6.902444e+00 1.753964e+01 -4.029948e-01 2.014574e-03 1.754427e+01 > Total dipole moment: 3 8.123063e+00 -1.738742e-01 6.166259e-03 8.124926e+00 2.064677e+01 -4.419442e-01 1.567307e-02 2.065151e+01 > Total dipole moment: 4 7.985165e+00 -1.829743e-01 7.545899e-03 7.987265e+00 2.029627e+01 -4.650745e-01 1.917977e-02 2.030161e+01 > Total dipole moment: 5 6.900170e+00 -1.585396e-01 7.887911e-04 6.901992e+00 1.753849e+01 -4.029676e-01 2.004907e-03 1.754312e+01 > Total dipole moment: 6 7.230868e+00 -1.756822e-01 1.584041e-03 7.233002e+00 1.837904e+01 -4.465396e-01 4.026230e-03 1.838446e+01 > Total dipole moment: 7 7.044779e+00 -1.620539e-01 1.681150e-03 7.046643e+00 1.790605e+01 -4.119000e-01 4.273058e-03 1.791078e+01 > Total dipole moment: 8 6.970972e+00 -1.593521e-01 8.933306e-04 6.972793e+00 1.771845e+01 -4.050327e-01 2.270620e-03 1.772307e+01 > Total dipole moment: 9 7.266585e+00 -2.746618e-01 -3.198939e-02 7.271844e+00 1.846982e+01 -6.981209e-01 -8.130894e-02 1.848319e+01 > Total dipole moment: 10 6.917115e+00 -1.606435e-01 6.955297e-04 6.918980e+00 1.758156e+01 -4.083151e-01 1.767861e-03 1.758630e+01 > Total dipole moment: 11 6.901305e+00 -1.594540e-01 7.682562e-04 6.903147e+00 1.754137e+01 -4.052918e-01 1.952713e-03 1.754605e+01 > Total dipole moment: 12 7.061581e+00 5.011012e-02 2.655754e-02 7.061809e+00 1.794875e+01 1.273673e-01 6.750255e-02 1.794933e+01 > Total dipole moment: 13 7.024473e+00 -3.304791e-01 -1.883048e-03 7.032243e+00 1.785443e+01 -8.399943e-01 -4.786232e-03 1.787418e+01 > Total dipole moment: 14 7.136002e+00 -2.126496e-01 9.952298e-03 7.139176e+00 1.813791e+01 -5.405015e-01 2.529622e-02 1.814598e+01 > Total dipole moment: 15 6.899465e+00 -1.585082e-01 7.881358e-04 6.901286e+00 1.753670e+01 -4.028877e-01 2.003242e-03 1.754132e+01 > Total dipole moment: 16 7.960418e+00 -1.918079e-01 2.784829e-05 7.962728e+00 2.023337e+01 -4.875271e-01 7.078331e-05 2.023924e+01 > Total dipole moment: 17 6.982772e+00 -1.411687e-01 6.288639e-03 6.984202e+00 1.774844e+01 -3.588150e-01 1.598413e-02 1.775207e+01 > Total dipole moment: 18 7.075747e+00 -1.510604e-01 3.968904e-03 7.077360e+00 1.798476e+01 -3.839573e-01 1.008795e-02 1.798886e+01 > Total dipole moment: 19 6.899736e+00 -1.585580e-01 7.772840e-04 6.901558e+00 1.753738e+01 -4.030142e-01 1.975659e-03 1.754201e+01 > Total dipole moment: 20 6.899738e+00 -1.585520e-01 7.745913e-04 6.901559e+00 1.753739e+01 -4.029992e-01 1.968815e-03 1.754202e+01 > Total dipole moment: 21 7.009865e+00 -5.090614e-01 -1.537487e-02 7.028341e+00 1.781730e+01 -1.293905e+00 -3.907903e-02 1.786427e+01 > Total dipole moment: 22 6.899513e+00 -1.585344e-01 7.823048e-04 6.901334e+00 1.753682e+01 -4.029543e-01 1.988421e-03 1.754144e+01 > Total dipole moment: 23 6.899509e+00 -1.585470e-01 7.841327e-04 6.901331e+00 1.753681e+01 -4.029864e-01 1.993067e-03 1.754144e+01 > Total dipole moment: 24 6.899518e+00 -1.585504e-01 7.837049e-04 6.901340e+00 1.753683e+01 -4.029950e-01 1.991980e-03 1.754146e+01 > Total dipole moment: 25 6.900418e+00 -1.570756e-01 9.195060e-04 6.902206e+00 1.753912e+01 -3.992464e-01 2.337152e-03 1.754366e+01 > Total dipole moment: 26 7.071324e+00 1.684654e-01 3.310446e-02 7.073408e+00 1.797352e+01 4.281963e-01 8.414317e-02 1.797881e+01 > Total dipole moment: 27 6.903298e+00 -1.586744e-01 7.301916e-04 6.905121e+00 1.754644e+01 -4.033102e-01 1.855962e-03 1.755107e+01 > Total dipole moment: 28 6.900342e+00 -1.586915e-01 7.580452e-04 6.902167e+00 1.753892e+01 -4.033536e-01 1.926759e-03 1.754356e+01 > Total dipole moment: 29 6.901128e+00 -1.589444e-01 6.656002e-04 6.902958e+00 1.754092e+01 -4.039964e-01 1.691787e-03 1.754557e+01 > Total dipole moment: 30 7.062514e+00 -2.135214e-01 -1.825319e-02 7.065765e+00 1.795112e+01 -5.427173e-01 -4.639499e-02 1.795939e+01 > Total dipole moment: 31 6.206371e+00 -1.521792e-01 -5.071327e-03 6.208239e+00 1.577503e+01 -3.868011e-01 -1.289003e-02 1.577977e+01 > Total dipole moment: 32 6.216308e+00 -1.476992e-01 -4.298607e-03 6.218064e+00 1.580028e+01 -3.754141e-01 -1.092597e-02 1.580475e+01 > Total dipole moment: 33 6.297641e+00 -2.563852e-01 -4.011341e-02 6.302985e+00 1.600701e+01 -6.516662e-01 -1.019581e-01 1.602059e+01 > Total dipole moment: 34 6.308516e+00 -2.516002e-01 -3.832551e-02 6.313647e+00 1.603465e+01 -6.395042e-01 -9.741376e-02 1.604769e+01 > Total dipole moment: 35 6.302293e+00 -3.712613e-01 -7.928960e-03 6.313224e+00 1.601883e+01 -9.436522e-01 -2.015341e-02 1.604662e+01 > Total dipole moment: 36 6.159768e+00 -4.741610e-01 -1.217772e-02 6.178003e+00 1.565657e+01 -1.205197e+00 -3.095268e-02 1.570292e+01 > Total dipole moment: 37 6.233380e+00 1.117157e-01 3.013268e-02 6.234453e+00 1.584367e+01 2.839530e-01 7.658966e-02 1.584640e+01 > Total dipole moment: 38 6.230203e+00 1.842714e-01 3.577438e-02 6.233030e+00 1.583560e+01 4.683713e-01 9.092943e-02 1.584279e+01 > Total dipole moment: 39 6.779053e+00 -1.505064e-01 -8.368520e-04 6.780724e+00 1.723064e+01 -3.825492e-01 -2.127066e-03 1.723488e+01 > Total dipole moment: 40 6.897876e+00 -1.683584e-01 -1.833948e-05 6.899931e+00 1.753266e+01 -4.279245e-01 -4.661433e-05 1.753788e+01 > Total dipole moment: 41 6.865953e+00 -1.605859e-01 -1.691625e-03 6.867831e+00 1.745151e+01 -4.081686e-01 -4.299682e-03 1.745629e+01 > Total dipole moment: 42 6.643625e+00 -1.380668e-01 -7.376583e-03 6.645064e+00 1.688641e+01 -3.509310e-01 -1.874941e-02 1.689007e+01 > Total dipole moment: 43 7.492434e+00 -1.694944e-01 2.979698e-03 7.494352e+00 1.904387e+01 -4.308119e-01 7.573638e-03 1.904875e+01 > Total dipole moment: 44 7.323677e+00 -1.683000e-01 1.580789e-03 7.325610e+00 1.861493e+01 -4.277761e-01 4.017966e-03 1.861985e+01 > Total dipole moment: 45 7.321098e+00 -1.559298e-01 -6.914001e-04 7.322758e+00 1.860838e+01 -3.963341e-01 -1.757364e-03 1.861260e+01 > Total dipole moment: 46 6.391137e+00 -1.574001e-01 -5.411653e-03 6.393077e+00 1.624465e+01 -4.000711e-01 -1.375505e-02 1.624959e+01 > Total dipole moment: 47 6.452653e+00 -2.585128e-01 -3.982574e-02 6.457953e+00 1.640101e+01 -6.570741e-01 -1.012269e-01 1.641448e+01 > Total dipole moment: 48 6.308999e+00 -4.945302e-01 -1.408087e-02 6.328367e+00 1.603588e+01 -1.256971e+00 -3.579002e-02 1.608511e+01 > Total dipole moment: 49 6.371363e+00 2.219553e-01 3.852999e-02 6.375344e+00 1.619439e+01 5.641541e-01 9.793347e-02 1.620451e+01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 > Electronic dipole moment: 1 8.239866e+00 -1.740468e-01 2.354235e-02 8.241737e+00 2.094365e+01 -4.423830e-01 5.983869e-02 2.094841e+01 > Electronic dipole moment: 2 6.928378e+00 -1.472726e-01 1.491826e-02 6.929959e+00 1.761018e+01 -3.743297e-01 3.791844e-02 1.761420e+01 > Electronic dipole moment: 3 8.150819e+00 -1.625965e-01 2.029192e-02 8.152465e+00 2.071732e+01 -4.132791e-01 5.157694e-02 2.072150e+01 > Electronic dipole moment: 4 8.012921e+00 -1.716966e-01 2.167156e-02 8.014790e+00 2.036682e+01 -4.364094e-01 5.508363e-02 2.037157e+01 > Electronic dipole moment: 5 6.927926e+00 -1.472619e-01 1.491446e-02 6.929507e+00 1.760904e+01 -3.743025e-01 3.790877e-02 1.761305e+01 > Electronic dipole moment: 6 7.258624e+00 -1.644045e-01 1.570971e-02 7.260502e+00 1.844958e+01 -4.178746e-01 3.993010e-02 1.845436e+01 > Electronic dipole moment: 7 7.072534e+00 -1.507762e-01 1.580682e-02 7.074159e+00 1.797659e+01 -3.832349e-01 4.017693e-02 1.798072e+01 > Electronic dipole moment: 8 6.998727e+00 -1.480744e-01 1.501900e-02 7.000310e+00 1.778899e+01 -3.763676e-01 3.817449e-02 1.779302e+01 > Electronic dipole moment: 9 7.294340e+00 -2.633841e-01 -1.786373e-02 7.299116e+00 1.854037e+01 -6.694558e-01 -4.540507e-02 1.855251e+01 > Electronic dipole moment: 10 6.944871e+00 -1.493658e-01 1.482119e-02 6.946493e+00 1.765210e+01 -3.796501e-01 3.767173e-02 1.765623e+01 > Electronic dipole moment: 11 6.929060e+00 -1.481763e-01 1.489392e-02 6.930660e+00 1.761192e+01 -3.766267e-01 3.785658e-02 1.761599e+01 > Electronic dipole moment: 12 7.089337e+00 6.138783e-02 4.068321e-02 7.089719e+00 1.801930e+01 1.560323e-01 1.034064e-01 1.802027e+01 > Electronic dipole moment: 13 7.052229e+00 -3.192014e-01 1.224262e-02 7.059460e+00 1.792498e+01 -8.113292e-01 3.111764e-02 1.794336e+01 > Electronic dipole moment: 14 7.163757e+00 -2.013719e-01 2.407796e-02 7.166627e+00 1.820846e+01 -5.118365e-01 6.120009e-02 1.821575e+01 > Electronic dipole moment: 15 6.927221e+00 -1.472305e-01 1.491380e-02 6.928801e+00 1.760724e+01 -3.742226e-01 3.790711e-02 1.761126e+01 > Electronic dipole moment: 16 7.988173e+00 -1.805302e-01 1.415351e-02 7.990225e+00 2.030392e+01 -4.588620e-01 3.597465e-02 2.030913e+01 > Electronic dipole moment: 17 7.010528e+00 -1.298910e-01 2.041430e-02 7.011761e+00 1.781899e+01 -3.301500e-01 5.188800e-02 1.782212e+01 > Electronic dipole moment: 18 7.103502e+00 -1.397827e-01 1.809457e-02 7.104900e+00 1.805531e+01 -3.552923e-01 4.599182e-02 1.805886e+01 > Electronic dipole moment: 19 6.927492e+00 -1.472803e-01 1.490295e-02 6.929073e+00 1.760793e+01 -3.743492e-01 3.787953e-02 1.761195e+01 > Electronic dipole moment: 20 6.927493e+00 -1.472743e-01 1.490026e-02 6.929075e+00 1.760794e+01 -3.743341e-01 3.787268e-02 1.761195e+01 > Electronic dipole moment: 21 7.037620e+00 -4.977837e-01 -1.249204e-03 7.055203e+00 1.788785e+01 -1.265240e+00 -3.175161e-03 1.793254e+01 > Electronic dipole moment: 22 6.927268e+00 -1.472567e-01 1.490797e-02 6.928849e+00 1.760736e+01 -3.742892e-01 3.789229e-02 1.761138e+01 > Electronic dipole moment: 23 6.927265e+00 -1.472693e-01 1.490980e-02 6.928846e+00 1.760735e+01 -3.743213e-01 3.789693e-02 1.761137e+01 > Electronic dipole moment: 24 6.927274e+00 -1.472727e-01 1.490937e-02 6.928855e+00 1.760738e+01 -3.743299e-01 3.789585e-02 1.761140e+01 > Electronic dipole moment: 25 6.928174e+00 -1.457979e-01 1.504517e-02 6.929724e+00 1.760966e+01 -3.705813e-01 3.824102e-02 1.761360e+01 > Electronic dipole moment: 26 7.099080e+00 1.797431e-01 4.723013e-02 7.101512e+00 1.804406e+01 4.568614e-01 1.200470e-01 1.805025e+01 > Electronic dipole moment: 27 6.931054e+00 -1.473967e-01 1.485586e-02 6.932637e+00 1.761698e+01 -3.746451e-01 3.775983e-02 1.762101e+01 > Electronic dipole moment: 28 6.928098e+00 -1.474138e-01 1.488371e-02 6.929682e+00 1.760947e+01 -3.746885e-01 3.783063e-02 1.761350e+01 > Electronic dipole moment: 29 6.928883e+00 -1.476667e-01 1.479127e-02 6.930473e+00 1.761147e+01 -3.753313e-01 3.759565e-02 1.761551e+01 > Electronic dipole moment: 30 7.090270e+00 -2.022437e-01 -4.127523e-03 7.093155e+00 1.802167e+01 -5.140523e-01 -1.049112e-02 1.802900e+01 > Electronic dipole moment: 31 6.234127e+00 -1.409015e-01 9.054339e-03 6.235725e+00 1.584557e+01 -3.581360e-01 2.301384e-02 1.584964e+01 > Electronic dipole moment: 32 6.244064e+00 -1.364215e-01 9.827058e-03 6.245561e+00 1.587083e+01 -3.467490e-01 2.497789e-02 1.587464e+01 > Electronic dipole moment: 33 6.325396e+00 -2.451075e-01 -2.598774e-02 6.330197e+00 1.607756e+01 -6.230011e-01 -6.605427e-02 1.608976e+01 > Electronic dipole moment: 34 6.336271e+00 -2.403225e-01 -2.419985e-02 6.340873e+00 1.610520e+01 -6.108391e-01 -6.150989e-02 1.611690e+01 > Electronic dipole moment: 35 6.330048e+00 -3.599836e-01 6.196705e-03 6.340279e+00 1.608938e+01 -9.149871e-01 1.575046e-02 1.611539e+01 > Electronic dipole moment: 36 6.187524e+00 -4.628833e-01 1.947948e-03 6.204814e+00 1.572712e+01 -1.176532e+00 4.951191e-03 1.577107e+01 > Electronic dipole moment: 37 6.261135e+00 1.229934e-01 4.425835e-02 6.262499e+00 1.591422e+01 3.126181e-01 1.124935e-01 1.591769e+01 > Electronic dipole moment: 38 6.257958e+00 1.955491e-01 4.990005e-02 6.261212e+00 1.590615e+01 4.970364e-01 1.268333e-01 1.591442e+01 > Electronic dipole moment: 39 6.806809e+00 -1.392287e-01 1.328881e-02 6.808245e+00 1.730119e+01 -3.538841e-01 3.377680e-02 1.730484e+01 > Electronic dipole moment: 40 6.925632e+00 -1.570807e-01 1.410733e-02 6.927428e+00 1.760320e+01 -3.992595e-01 3.585725e-02 1.760777e+01 > Electronic dipole moment: 41 6.893708e+00 -1.493082e-01 1.243404e-02 6.895336e+00 1.752206e+01 -3.795036e-01 3.160419e-02 1.752620e+01 > Electronic dipole moment: 42 6.671381e+00 -1.267891e-01 6.749082e-03 6.672589e+00 1.695696e+01 -3.222659e-01 1.715446e-02 1.696003e+01 > Electronic dipole moment: 43 7.520190e+00 -1.582167e-01 1.710536e-02 7.521874e+00 1.911442e+01 -4.021468e-01 4.347751e-02 1.911870e+01 > Electronic dipole moment: 44 7.351432e+00 -1.570223e-01 1.570645e-02 7.353126e+00 1.868548e+01 -3.991110e-01 3.992183e-02 1.868979e+01 > Electronic dipole moment: 45 7.348853e+00 -1.446521e-01 1.343427e-02 7.350289e+00 1.867893e+01 -3.676690e-01 3.414650e-02 1.868258e+01 > Electronic dipole moment: 46 6.418893e+00 -1.461224e-01 8.714012e-03 6.420562e+00 1.631520e+01 -3.714061e-01 2.214881e-02 1.631944e+01 > Electronic dipole moment: 47 6.480409e+00 -2.472351e-01 -2.570007e-02 6.485174e+00 1.647156e+01 -6.284090e-01 -6.532308e-02 1.648367e+01 > Electronic dipole moment: 48 6.336755e+00 -4.832525e-01 4.479215e-05 6.355155e+00 1.610643e+01 -1.228306e+00 1.138503e-04 1.615320e+01 > Electronic dipole moment: 49 6.399119e+00 2.332330e-01 5.265565e-02 6.403584e+00 1.626494e+01 5.928192e-01 1.338373e-01 1.627629e+01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 -1.070834e-03 3.758189e-04 6.937170e-03 7.029385e-03 -2.721789e-03 9.552365e-04 1.763253e-02 1.786692e-02 > Transition dipole moment: 0 -> 2 2.880052e-06 1.012854e-05 2.100870e-04 2.103508e-04 7.320363e-06 2.574419e-05 5.339881e-04 5.346584e-04 > Transition dipole moment: 0 -> 3 -3.056715e-02 -4.688776e-03 6.210306e-03 3.154209e-02 -7.769397e-02 -1.191768e-02 1.578503e-02 8.017201e-02 > Transition dipole moment: 0 -> 4 -1.356755e-01 4.648501e-03 1.926541e-03 1.357688e-01 -3.448528e-01 1.181531e-02 4.896779e-03 3.450899e-01 > Transition dipole moment: 0 -> 5 -2.160381e-03 1.946182e-04 2.844367e-04 2.187699e-03 -5.491142e-03 4.946702e-04 7.229660e-04 5.560578e-03 > Transition dipole moment: 0 -> 6 -7.913203e-03 -1.249008e-02 -1.688505e-01 1.694966e-01 -2.011336e-02 -3.174663e-02 -4.291752e-01 4.308176e-01 > Transition dipole moment: 0 -> 7 -4.742821e-02 8.927825e-03 -3.644586e-03 4.839859e-02 -1.205505e-01 2.269227e-02 -9.263616e-03 1.230170e-01 > Transition dipole moment: 0 -> 8 1.399207e-04 2.611493e-03 8.236714e-03 8.641928e-03 3.556430e-04 6.637755e-03 2.093564e-02 2.196560e-02 > Transition dipole moment: 0 -> 9 -1.128841e-02 2.317447e-02 4.644109e-01 4.651258e-01 -2.869229e-02 5.890363e-02 1.180415e+00 1.182232e+00 > Transition dipole moment: 0 -> 10 2.859822e-03 2.086155e-02 2.552190e-02 3.308701e-02 7.268944e-03 5.302479e-02 6.487022e-02 8.409881e-02 > Transition dipole moment: 0 -> 11 1.212778e-02 1.331614e-02 8.230204e-04 1.802998e-02 3.082576e-02 3.384626e-02 2.091910e-03 4.582764e-02 > Transition dipole moment: 0 -> 12 -4.309163e-03 -4.913506e-02 1.576346e-01 1.651711e-01 -1.095280e-02 -1.248889e-01 4.006672e-01 4.198231e-01 > Transition dipole moment: 0 -> 13 6.570598e-02 1.890561e-01 1.027989e-01 2.250047e-01 1.670080e-01 4.805328e-01 2.612889e-01 5.719050e-01 > Transition dipole moment: 0 -> 14 -7.338410e-03 -1.531640e-01 3.470788e-01 3.794427e-01 -1.865238e-02 -3.893041e-01 8.821866e-01 9.644474e-01 > Transition dipole moment: 0 -> 15 6.809420e-04 -1.915569e-03 -3.651828e-04 2.065538e-03 1.730782e-03 -4.868893e-03 -9.282023e-04 5.250075e-03 > Transition dipole moment: 0 -> 16 7.206009e-04 -1.514698e-03 8.328222e-02 8.329911e-02 1.831585e-03 -3.849978e-03 2.116823e-01 2.117253e-01 > Transition dipole moment: 0 -> 17 9.556890e-02 -6.541376e-03 -1.152424e-03 9.579944e-02 2.429120e-01 -1.662652e-02 -2.929170e-03 2.434979e-01 > Transition dipole moment: 0 -> 18 5.539519e-01 -1.624161e-02 1.311361e-04 5.541899e-01 1.408006e+00 -4.128207e-02 3.333147e-04 1.408611e+00 > Transition dipole moment: 0 -> 19 -4.425544e-04 -1.426931e-03 4.420418e-03 4.666056e-03 -1.124861e-03 -3.626897e-03 1.123558e-02 1.185993e-02 > Transition dipole moment: 0 -> 20 -4.623986e-03 4.925929e-03 1.048820e-03 6.837108e-03 -1.175300e-02 1.252047e-02 2.665836e-03 1.737820e-02 > Transition dipole moment: 0 -> 21 -5.486546e-03 1.619625e-02 1.754590e-01 1.762903e-01 -1.394541e-02 4.116677e-02 4.459723e-01 4.480854e-01 > Transition dipole moment: 0 -> 22 -1.896552e-03 1.759646e-03 -2.211321e-04 2.596567e-03 -4.820555e-03 4.472575e-03 -5.620619e-04 6.599817e-03 > Transition dipole moment: 0 -> 23 2.839481e-04 -4.536755e-04 1.489736e-03 1.582960e-03 7.217243e-04 -1.153128e-03 3.786533e-03 4.023484e-03 > Transition dipole moment: 0 -> 24 -8.685858e-04 1.988758e-03 2.627747e-03 3.408028e-03 -2.207725e-03 5.054919e-03 6.679068e-03 8.662344e-03 > Transition dipole moment: 0 -> 25 -3.282250e-03 1.448845e-02 -3.035368e-03 1.516252e-02 -8.342649e-03 3.682598e-02 -7.715138e-03 3.853928e-02 > Transition dipole moment: 0 -> 26 -5.521696e-03 1.921860e-01 -1.478389e-02 1.928329e-01 -1.403475e-02 4.884883e-01 -3.757690e-02 4.901324e-01 > Transition dipole moment: 0 -> 27 6.981320e-02 -5.255601e-03 6.848499e-05 7.001078e-02 1.774475e-01 -1.335841e-02 1.740715e-04 1.779497e-01 > Transition dipole moment: 0 -> 28 -9.921225e-04 -2.020736e-05 3.507665e-03 3.645329e-03 -2.521724e-03 -5.136201e-05 8.915596e-03 9.265505e-03 > Transition dipole moment: 0 -> 29 1.160744e-03 6.414024e-04 3.566945e-03 3.805499e-03 2.950316e-03 1.630283e-03 9.066272e-03 9.672615e-03 > Transition dipole moment: 0 -> 30 4.492327e-02 -1.521151e-02 5.124199e-03 4.770479e-02 1.141836e-01 -3.866380e-02 1.302442e-02 1.212535e-01 > Transition dipole moment: 0 -> 31 -9.321759e-04 6.751682e-03 -2.449069e-02 2.542141e-02 -2.369355e-03 1.716107e-02 -6.224913e-02 6.461478e-02 > Transition dipole moment: 0 -> 32 -1.782270e-02 -2.359528e-02 -7.219303e-03 3.043853e-02 -4.530080e-02 -5.997323e-02 -1.834964e-02 7.736705e-02 > Transition dipole moment: 0 -> 33 1.154141e-03 -1.135139e-02 5.445755e-02 5.564001e-02 2.933535e-03 -2.885236e-02 1.384173e-01 1.414228e-01 > Transition dipole moment: 0 -> 34 2.221513e-02 5.013146e-02 1.512743e-02 5.688158e-02 5.646523e-02 1.274215e-01 3.845011e-02 1.445786e-01 > Transition dipole moment: 0 -> 35 6.244143e-02 1.108171e-02 -8.121001e-03 6.393502e-02 1.587103e-01 2.816690e-02 -2.064153e-02 1.625066e-01 > Transition dipole moment: 0 -> 36 9.711700e-03 -1.088557e-02 3.267362e-02 3.578237e-02 2.468469e-02 -2.766835e-02 8.304808e-02 9.094974e-02 > Transition dipole moment: 0 -> 37 -2.561745e-02 3.762080e-02 2.151469e-02 5.034342e-02 -6.511307e-02 9.562255e-02 5.468490e-02 1.279602e-01 > Transition dipole moment: 0 -> 38 1.964767e-02 -3.136975e-02 1.572238e-02 4.021549e-02 4.993941e-02 -7.973396e-02 3.996230e-02 1.022176e-01 > Transition dipole moment: 0 -> 39 9.722874e-02 -2.838919e-03 3.317794e-03 9.732674e-02 2.471309e-01 -7.215814e-03 8.432993e-03 2.473800e-01 > Transition dipole moment: 0 -> 40 -2.104147e-02 2.859824e-03 2.171480e-02 3.037194e-02 -5.348208e-02 7.268948e-03 5.519354e-02 7.719778e-02 > Transition dipole moment: 0 -> 41 7.910380e-02 -2.063066e-02 -2.586070e-03 8.179072e-02 2.010618e-01 -5.243791e-02 -6.573136e-03 2.078913e-01 > Transition dipole moment: 0 -> 42 2.217253e-01 -1.860865e-02 -2.073122e-03 2.225145e-01 5.635697e-01 -4.729849e-02 -5.269351e-03 5.655756e-01 > Transition dipole moment: 0 -> 43 -4.376443e-02 2.850733e-03 9.483255e-04 4.386743e-02 -1.112381e-01 7.245843e-03 2.410404e-03 1.114999e-01 > Transition dipole moment: 0 -> 44 -1.399959e-03 3.148511e-03 7.325812e-02 7.333911e-02 -3.558340e-03 8.002717e-03 1.862036e-01 1.864095e-01 > Transition dipole moment: 0 -> 45 -9.694960e-03 8.802581e-02 3.099598e-03 8.861232e-02 -2.464213e-02 2.237393e-01 7.878395e-03 2.252301e-01 > Transition dipole moment: 0 -> 46 2.640563e-01 -2.961855e-03 1.769899e-03 2.640789e-01 6.711644e-01 -7.528287e-03 4.498635e-03 6.712217e-01 > Transition dipole moment: 0 -> 47 -6.170930e-02 -4.439059e-03 1.902896e-03 6.189801e-02 -1.568494e-01 -1.128296e-02 4.836680e-03 1.573291e-01 > Transition dipole moment: 0 -> 48 7.192595e-03 -1.677823e-03 -3.438814e-02 3.517233e-02 1.828176e-02 -4.264602e-03 -8.740596e-02 8.939917e-02 > Transition dipole moment: 0 -> 49 1.595773e-02 -3.504790e-02 2.229347e-03 3.857427e-02 4.056051e-02 -8.908289e-02 5.666437e-03 9.804603e-02 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 9.902341e-03 2.694586e-01 > Core repulsion: 2.670201e+01 7.266044e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): 1.273640e+01 3.465780e+02 > Total: 1.274631e+01 3.468474e+02 > Error: 3.446734e-04 9.379117e-03 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -1.134283e-04 3.779074e-02 -2.317123e-06 -6.002365e-05 1.999800e-02 -1.226169e-06 > Atom coordinates: 1 C 2.822995e+00 -2.834941e-02 3.779404e-03 1.493865e+00 -1.500186e-02 1.999974e-03 > Atom coordinates: 2 H -6.620592e-01 1.968592e+00 1.893275e-03 -3.503466e-01 1.041734e+00 1.001878e-03 > Atom coordinates: 3 H -6.962228e-01 -9.841447e-01 -1.739505e+00 -3.684252e-01 -5.207869e-01 -9.205066e-01 > Atom coordinates: 4 H -6.998327e-01 -9.847296e-01 1.704750e+00 -3.703355e-01 -5.210964e-01 9.021149e-01 > Atom coordinates: 5 H 3.500183e+00 9.833048e-01 -1.703177e+00 1.852217e+00 5.203425e-01 -9.012826e-01 > Atom coordinates: 6 H 3.458777e+00 9.908696e-01 1.720762e+00 1.830306e+00 5.243456e-01 9.105881e-01 > Atom coordinates: 7 H 3.515513e+00 -1.966813e+00 -1.539953e-06 1.860329e+00 -1.040793e+00 -8.149080e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.883317e-02 -9.611426e-04 -5.884575e-04 -2.402486e+00 -8.008595e-02 -4.903245e-02 > Atom momenta: 1 C 3.104059e-02 -8.954208e-04 -1.221007e-05 2.586416e+00 -7.460976e-02 -1.017388e-03 > Atom momenta: 2 H -1.396048e-02 2.553168e-02 7.567750e-05 -1.163238e+00 2.127394e+00 6.305728e-03 > Atom momenta: 3 H -1.309942e-02 -1.155482e-02 -2.040302e-02 -1.091492e+00 -9.627901e-01 -1.700055e+00 > Atom momenta: 4 H -1.351348e-02 -1.193804e-02 2.073634e-02 -1.125993e+00 -9.947212e-01 1.727828e+00 > Atom momenta: 5 H 1.277605e-02 1.379143e-02 -2.345982e-02 1.064548e+00 1.149153e+00 -1.954759e+00 > Atom momenta: 6 H 1.233001e-02 1.391722e-02 2.368430e-02 1.027382e+00 1.159634e+00 1.973464e+00 > Atom momenta: 7 H 1.325989e-02 -2.789091e-02 -3.280836e-05 1.104863e+00 -2.323974e+00 -2.733714e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -3.401792e+00 -9.256822e+01 > Energy of MO: 1 occ -2.915958e+00 -7.934790e+01 > Energy of MO: 2 occ -2.786223e+00 -7.581759e+01 > Energy of MO: 3 occ -2.781789e+00 -7.569693e+01 > Energy of MO: 4 occ -2.559374e+00 -6.964466e+01 > Energy of MO: 5 occ -2.293788e+00 -6.241764e+01 > Energy of MO: 6 occ -2.287088e+00 -6.223533e+01 > Energy of MO: 7 unocc -2.088078e+00 -5.681996e+01 > Energy of MO: 8 unocc -1.993681e+00 -5.425125e+01 > Energy of MO: 9 unocc -1.992852e+00 -5.422871e+01 > Energy of MO: 10 unocc -1.818192e+00 -4.947592e+01 > Energy of MO: 11 unocc -1.662327e+00 -4.523459e+01 > Energy of MO: 12 unocc -1.642945e+00 -4.470716e+01 > Energy of MO: 13 unocc -1.632809e+00 -4.443136e+01 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): 1.256560e+01 3.419301e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.666814e+01 7.256829e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.796205e-02 -1.110418e-02 -1.406953e-02 3.321341e-02 -7.107245e-02 -2.822402e-02 -3.576120e-02 8.442009e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389510e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795798e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 1.401298e-01 3.813156e+00 9.665402e-01 (6 -> 7) > Excitation energies: 2 1.477181e-01 4.019646e+00 2.930867e-02 (6 -> 7) > Excitation energies: 3 2.651542e-01 7.215272e+00 9.965078e-01 (6 -> 9) > Excitation energies: 4 2.676607e-01 7.283478e+00 9.376267e-01 (6 -> 8) > Excitation energies: 5 2.727541e-01 7.422076e+00 1.916011e-02 (6 -> 8) > Excitation energies: 6 2.755265e-01 7.497519e+00 9.609959e-01 (6 -> 10) > Excitation energies: 7 2.762624e-01 7.517543e+00 3.417793e-01 (6 -> 8) > Excitation energies: 8 2.842494e-01 7.734882e+00 2.249265e-01 (5 -> 7) > Excitation energies: 9 4.178124e-01 1.136934e+01 9.797264e-01 (6 -> 11) > Excitation energies: 10 4.269418e-01 1.161777e+01 -1.058155e-01 (5 -> 7) > Excitation energies: 11 4.422544e-01 1.203445e+01 5.210890e-02 (6 -> 12) > Excitation energies: 12 4.458867e-01 1.213329e+01 7.588659e-01 (6 -> 13) > Excitation energies: 13 4.534242e-01 1.233840e+01 7.128347e-01 (6 -> 12) > Excitation energies: 14 4.537892e-01 1.234833e+01 7.511013e-01 (5 -> 12) > Excitation energies: 15 5.479722e-01 1.491120e+01 1.054598e-02 (5 -> 13) > Excitation energies: 16 5.481345e-01 1.491562e+01 9.677319e-01 (4 -> 8) > Excitation energies: 17 5.875409e-01 1.598793e+01 4.263089e-01 (5 -> 13) > Excitation energies: 18 6.212678e-01 1.690569e+01 -6.285547e-01 (4 -> 10) > Excitation energies: 19 6.927376e-01 1.885050e+01 1.510569e-02 (6 -> 11) > Excitation energies: 20 6.971571e-01 1.897076e+01 1.515283e-02 (5 -> 11) > Excitation energies: 21 7.856870e-01 2.137980e+01 9.832694e-01 (4 -> 12) > Excitation energies: 22 7.874893e-01 2.142884e+01 8.904790e-03 (4 -> 11) > Excitation energies: 23 7.882865e-01 2.145054e+01 7.759635e-03 (6 -> 9) > Excitation energies: 24 7.919177e-01 2.154935e+01 9.467385e-03 (4 -> 12) > Excitation energies: 25 7.927027e-01 2.157071e+01 9.499790e-02 (4 -> 13) > Excitation energies: 26 7.936702e-01 2.159704e+01 9.629019e-01 (4 -> 13) > Excitation energies: 27 8.112906e-01 2.207652e+01 -5.969078e-02 (4 -> 10) > Excitation energies: 28 9.127634e-01 2.483775e+01 2.445014e-02 (4 -> 8) > Excitation energies: 29 9.130459e-01 2.484544e+01 5.312160e-02 (4 -> 11) > Excitation energies: 30 9.255129e-01 2.518469e+01 7.049391e-01 (4 -> 11) > Excitation energies: 31 9.601279e-01 2.612662e+01 9.987226e-01 (3 -> 10) > Excitation energies: 32 9.650848e-01 2.626151e+01 9.926154e-01 (2 -> 10) > Excitation energies: 33 1.115765e+00 3.036176e+01 9.987809e-01 (3 -> 11) > Excitation energies: 34 1.119770e+00 3.047073e+01 9.844668e-01 (2 -> 11) > Excitation energies: 35 1.128536e+00 3.070927e+01 8.345158e-01 (3 -> 12) > Excitation energies: 36 1.139213e+00 3.099981e+01 9.564035e-01 (2 -> 12) > Excitation energies: 37 1.144073e+00 3.113205e+01 7.591350e-01 (3 -> 13) > Excitation energies: 38 1.146687e+00 3.120319e+01 7.315856e-01 (2 -> 13) > Excitation energies: 39 1.181855e+00 3.216018e+01 3.893227e-01 (1 -> 10) > Excitation energies: 40 1.213674e+00 3.302602e+01 1.549221e-01 (4 -> 12) > Excitation energies: 41 1.221700e+00 3.324440e+01 -2.786352e-01 (1 -> 11) > Excitation energies: 42 1.235870e+00 3.362999e+01 -5.431475e-01 (1 -> 11) > Excitation energies: 43 1.306703e+00 3.555748e+01 9.974431e-01 (0 -> 7) > Excitation energies: 44 1.403658e+00 3.819579e+01 9.992188e-01 (0 -> 8) > Excitation energies: 45 1.404260e+00 3.821216e+01 9.991723e-01 (0 -> 9) > Excitation energies: 46 1.600478e+00 4.355156e+01 9.744169e-01 (0 -> 10) > Excitation energies: 47 1.718853e+00 4.677274e+01 9.911691e-01 (0 -> 11) > Excitation energies: 48 1.733070e+00 4.715960e+01 9.955412e-01 (0 -> 12) > Excitation energies: 49 1.743159e+00 4.743415e+01 9.950831e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 > Total dipole moment: 1 8.215257e+00 -1.851243e-01 9.482529e-03 8.217348e+00 2.088110e+01 -4.705392e-01 2.410219e-02 2.088642e+01 > Total dipole moment: 2 6.904887e+00 -1.583927e-01 8.649099e-04 6.906703e+00 1.755047e+01 -4.025942e-01 2.198382e-03 1.755509e+01 > Total dipole moment: 3 8.127281e+00 -1.737469e-01 6.236231e-03 8.129141e+00 2.065749e+01 -4.416207e-01 1.585092e-02 2.066222e+01 > Total dipole moment: 4 7.989887e+00 -1.828180e-01 7.617061e-03 7.991982e+00 2.030827e+01 -4.646772e-01 1.936064e-02 2.031360e+01 > Total dipole moment: 5 6.904441e+00 -1.583822e-01 8.611460e-04 6.906257e+00 1.754934e+01 -4.025675e-01 2.188815e-03 1.755396e+01 > Total dipole moment: 6 7.232825e+00 -1.755290e-01 1.620670e-03 7.234954e+00 1.838401e+01 -4.461502e-01 4.119333e-03 1.838942e+01 > Total dipole moment: 7 7.048515e+00 -1.618837e-01 1.749923e-03 7.050374e+00 1.791554e+01 -4.114674e-01 4.447860e-03 1.792027e+01 > Total dipole moment: 8 6.975307e+00 -1.591942e-01 9.656609e-04 6.977124e+00 1.772947e+01 -4.046313e-01 2.454466e-03 1.773408e+01 > Total dipole moment: 9 7.268995e+00 -2.755841e-01 -3.265692e-02 7.274291e+00 1.847595e+01 -7.004650e-01 -8.300564e-02 1.848941e+01 > Total dipole moment: 10 6.921416e+00 -1.605199e-01 7.698218e-04 6.923278e+00 1.759249e+01 -4.080010e-01 1.956692e-03 1.759722e+01 > Total dipole moment: 11 6.905583e+00 -1.593405e-01 8.423834e-04 6.907421e+00 1.755224e+01 -4.050034e-01 2.141126e-03 1.755692e+01 > Total dipole moment: 12 7.064123e+00 5.165461e-02 2.657857e-02 7.064362e+00 1.795521e+01 1.312930e-01 6.755600e-02 1.795582e+01 > Total dipole moment: 13 7.027237e+00 -3.307290e-01 -1.362263e-03 7.035016e+00 1.786146e+01 -8.406294e-01 -3.462528e-03 1.788123e+01 > Total dipole moment: 14 7.137633e+00 -2.118219e-01 1.053250e-02 7.140783e+00 1.814206e+01 -5.383977e-01 2.677094e-02 1.815006e+01 > Total dipole moment: 15 6.903735e+00 -1.583504e-01 8.605748e-04 6.905551e+00 1.754755e+01 -4.024866e-01 2.187363e-03 1.755216e+01 > Total dipole moment: 16 7.963307e+00 -1.915878e-01 1.007509e-04 7.965611e+00 2.024071e+01 -4.869677e-01 2.560832e-04 2.024657e+01 > Total dipole moment: 17 6.986456e+00 -1.407003e-01 6.482621e-03 6.987876e+00 1.775780e+01 -3.576245e-01 1.647718e-02 1.776141e+01 > Total dipole moment: 18 7.078664e+00 -1.507537e-01 4.124893e-03 7.080270e+00 1.799217e+01 -3.831778e-01 1.048443e-02 1.799626e+01 > Total dipole moment: 19 6.904002e+00 -1.584005e-01 8.494682e-04 6.905819e+00 1.754823e+01 -4.026141e-01 2.159133e-03 1.755285e+01 > Total dipole moment: 20 6.904004e+00 -1.583946e-01 8.468062e-04 6.905821e+00 1.754823e+01 -4.025990e-01 2.152367e-03 1.755285e+01 > Total dipole moment: 21 7.013286e+00 -5.103002e-01 -1.449593e-02 7.031841e+00 1.782600e+01 -1.297054e+00 -3.684497e-02 1.787316e+01 > Total dipole moment: 22 6.903783e+00 -1.583760e-01 8.546429e-04 6.905599e+00 1.754767e+01 -4.025516e-01 2.172286e-03 1.755229e+01 > Total dipole moment: 23 6.903776e+00 -1.583836e-01 8.567884e-04 6.905593e+00 1.754765e+01 -4.025711e-01 2.177739e-03 1.755227e+01 > Total dipole moment: 24 6.903792e+00 -1.583775e-01 8.572817e-04 6.905608e+00 1.754769e+01 -4.025556e-01 2.178993e-03 1.755231e+01 > Total dipole moment: 25 6.905563e+00 -1.552907e-01 1.145943e-03 6.907309e+00 1.755219e+01 -3.947096e-01 2.912698e-03 1.755663e+01 > Total dipole moment: 26 7.073886e+00 1.692814e-01 3.291835e-02 7.075988e+00 1.798003e+01 4.302705e-01 8.367011e-02 1.798537e+01 > Total dipole moment: 27 6.907551e+00 -1.585215e-01 8.017560e-04 6.909369e+00 1.755725e+01 -4.029215e-01 2.037861e-03 1.756187e+01 > Total dipole moment: 28 6.904600e+00 -1.585307e-01 8.317793e-04 6.906420e+00 1.754975e+01 -4.029448e-01 2.114173e-03 1.755437e+01 > Total dipole moment: 29 6.905376e+00 -1.587806e-01 7.388395e-04 6.907202e+00 1.755172e+01 -4.035802e-01 1.877943e-03 1.755636e+01 > Total dipole moment: 30 7.066348e+00 -2.136605e-01 -1.848578e-02 7.069602e+00 1.796087e+01 -5.430709e-01 -4.698618e-02 1.796914e+01 > Total dipole moment: 31 6.207801e+00 -1.520079e-01 -5.027170e-03 6.209664e+00 1.577866e+01 -3.863655e-01 -1.277779e-02 1.578339e+01 > Total dipole moment: 32 6.217682e+00 -1.475375e-01 -4.258050e-03 6.219433e+00 1.580377e+01 -3.750030e-01 -1.082289e-02 1.580823e+01 > Total dipole moment: 33 6.299650e+00 -2.573611e-01 -4.082600e-02 6.305037e+00 1.601212e+01 -6.541469e-01 -1.037694e-01 1.602581e+01 > Total dipole moment: 34 6.310897e+00 -2.526670e-01 -3.896885e-02 6.316073e+00 1.604070e+01 -6.422157e-01 -9.904895e-02 1.605386e+01 > Total dipole moment: 35 6.303399e+00 -3.720704e-01 -7.332558e-03 6.314375e+00 1.602165e+01 -9.457089e-01 -1.863751e-02 1.604954e+01 > Total dipole moment: 36 6.160930e+00 -4.754700e-01 -1.129513e-02 6.179260e+00 1.565952e+01 -1.208524e+00 -2.870937e-02 1.570612e+01 > Total dipole moment: 37 6.234563e+00 1.144217e-01 3.031750e-02 6.235687e+00 1.584668e+01 2.908311e-01 7.705942e-02 1.584954e+01 > Total dipole moment: 38 6.231373e+00 1.870358e-01 3.585076e-02 6.234283e+00 1.583857e+01 4.753978e-01 9.112357e-02 1.584597e+01 > Total dipole moment: 39 6.783235e+00 -1.505670e-01 -8.441393e-04 6.784906e+00 1.724127e+01 -3.827033e-01 -2.145589e-03 1.724551e+01 > Total dipole moment: 40 6.902010e+00 -1.682911e-01 5.700925e-05 6.904062e+00 1.754316e+01 -4.277533e-01 1.449031e-04 1.754838e+01 > Total dipole moment: 41 6.868849e+00 -1.606674e-01 -1.742763e-03 6.870728e+00 1.745888e+01 -4.083758e-01 -4.429663e-03 1.746365e+01 > Total dipole moment: 42 6.644530e+00 -1.361691e-01 -7.300892e-03 6.645930e+00 1.688872e+01 -3.461073e-01 -1.855702e-02 1.689227e+01 > Total dipole moment: 43 7.495341e+00 -1.692988e-01 3.043169e-03 7.497253e+00 1.905126e+01 -4.303147e-01 7.734964e-03 1.905612e+01 > Total dipole moment: 44 7.327501e+00 -1.681310e-01 1.647833e-03 7.329430e+00 1.862465e+01 -4.273465e-01 4.188376e-03 1.862956e+01 > Total dipole moment: 45 7.324907e+00 -1.558015e-01 -6.220173e-04 7.326563e+00 1.861806e+01 -3.960081e-01 -1.581011e-03 1.862227e+01 > Total dipole moment: 46 6.392639e+00 -1.572292e-01 -5.368428e-03 6.394575e+00 1.624847e+01 -3.996368e-01 -1.364519e-02 1.625339e+01 > Total dipole moment: 47 6.454709e+00 -2.594861e-01 -4.053048e-02 6.460050e+00 1.640624e+01 -6.595481e-01 -1.030182e-01 1.641981e+01 > Total dipole moment: 48 6.310243e+00 -4.958049e-01 -1.317201e-02 6.329705e+00 1.603904e+01 -1.260211e+00 -3.347992e-02 1.608851e+01 > Total dipole moment: 49 6.372593e+00 2.249212e-01 3.855824e-02 6.376678e+00 1.619752e+01 5.716928e-01 9.800528e-02 1.620790e+01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 > Electronic dipole moment: 1 8.243219e+00 -1.740201e-01 2.355206e-02 8.245089e+00 2.095218e+01 -4.423152e-01 5.986339e-02 2.095693e+01 > Electronic dipole moment: 2 6.932849e+00 -1.472885e-01 1.493444e-02 6.934429e+00 1.762155e+01 -3.743702e-01 3.795958e-02 1.762556e+01 > Electronic dipole moment: 3 8.155243e+00 -1.626427e-01 2.030577e-02 8.156890e+00 2.072856e+01 -4.133967e-01 5.161212e-02 2.073275e+01 > Electronic dipole moment: 4 8.017849e+00 -1.717139e-01 2.168659e-02 8.019717e+00 2.037934e+01 -4.364532e-01 5.512184e-02 2.038409e+01 > Electronic dipole moment: 5 6.932403e+00 -1.472780e-01 1.493068e-02 6.933983e+00 1.762041e+01 -3.743434e-01 3.795001e-02 1.762443e+01 > Electronic dipole moment: 6 7.260787e+00 -1.644248e-01 1.569020e-02 7.262665e+00 1.845508e+01 -4.179262e-01 3.988053e-02 1.845986e+01 > Electronic dipole moment: 7 7.076477e+00 -1.507795e-01 1.581946e-02 7.078101e+00 1.798662e+01 -3.832433e-01 4.020906e-02 1.799074e+01 > Electronic dipole moment: 8 7.003269e+00 -1.480900e-01 1.503519e-02 7.004851e+00 1.780054e+01 -3.764073e-01 3.821566e-02 1.780456e+01 > Electronic dipole moment: 9 7.296957e+00 -2.644799e-01 -1.858739e-02 7.301773e+00 1.854702e+01 -6.722409e-01 -4.724444e-02 1.855926e+01 > Electronic dipole moment: 10 6.949379e+00 -1.494157e-01 1.483936e-02 6.951000e+00 1.766356e+01 -3.797770e-01 3.771789e-02 1.766768e+01 > Electronic dipole moment: 11 6.933545e+00 -1.482364e-01 1.491192e-02 6.935145e+00 1.762332e+01 -3.767793e-01 3.790232e-02 1.762739e+01 > Electronic dipole moment: 12 7.092085e+00 6.275880e-02 4.064811e-02 7.092479e+00 1.802629e+01 1.595170e-01 1.033172e-01 1.802729e+01 > Electronic dipole moment: 13 7.055199e+00 -3.196248e-01 1.270727e-02 7.062447e+00 1.793253e+01 -8.124053e-01 3.229867e-02 1.795095e+01 > Electronic dipole moment: 14 7.165595e+00 -2.007177e-01 2.460203e-02 7.168447e+00 1.821313e+01 -5.101737e-01 6.253214e-02 1.822038e+01 > Electronic dipole moment: 15 6.931697e+00 -1.472462e-01 1.493011e-02 6.933277e+00 1.761862e+01 -3.742626e-01 3.794856e-02 1.762264e+01 > Electronic dipole moment: 16 7.991269e+00 -1.804836e-01 1.417028e-02 7.993319e+00 2.031178e+01 -4.587437e-01 3.601728e-02 2.031700e+01 > Electronic dipole moment: 17 7.014418e+00 -1.295961e-01 2.055216e-02 7.015645e+00 1.782888e+01 -3.294005e-01 5.223838e-02 1.783200e+01 > Electronic dipole moment: 18 7.106626e+00 -1.396495e-01 1.819443e-02 7.108021e+00 1.806325e+01 -3.549538e-01 4.624563e-02 1.806679e+01 > Electronic dipole moment: 19 6.931965e+00 -1.472964e-01 1.491900e-02 6.933545e+00 1.761930e+01 -3.743901e-01 3.792033e-02 1.762332e+01 > Electronic dipole moment: 20 6.931966e+00 -1.472904e-01 1.491634e-02 6.933547e+00 1.761930e+01 -3.743749e-01 3.791356e-02 1.762332e+01 > Electronic dipole moment: 21 7.041248e+00 -4.991960e-01 -4.263912e-04 7.058921e+00 1.789707e+01 -1.268830e+00 -1.083779e-03 1.794199e+01 > Electronic dipole moment: 22 6.931745e+00 -1.472718e-01 1.492418e-02 6.933325e+00 1.761874e+01 -3.743276e-01 3.793348e-02 1.762276e+01 > Electronic dipole moment: 23 6.931738e+00 -1.472794e-01 1.492632e-02 6.933319e+00 1.761872e+01 -3.743470e-01 3.793893e-02 1.762274e+01 > Electronic dipole moment: 24 6.931754e+00 -1.472734e-01 1.492682e-02 6.933334e+00 1.761876e+01 -3.743316e-01 3.794019e-02 1.762278e+01 > Electronic dipole moment: 25 6.933525e+00 -1.441865e-01 1.521548e-02 6.935040e+00 1.762327e+01 -3.664855e-01 3.867389e-02 1.762712e+01 > Electronic dipole moment: 26 7.101848e+00 1.803856e-01 4.698788e-02 7.104294e+00 1.805110e+01 4.584946e-01 1.194313e-01 1.805732e+01 > Electronic dipole moment: 27 6.935513e+00 -1.474173e-01 1.487129e-02 6.937095e+00 1.762832e+01 -3.746975e-01 3.779906e-02 1.763234e+01 > Electronic dipole moment: 28 6.932562e+00 -1.474265e-01 1.490131e-02 6.934145e+00 1.762082e+01 -3.747208e-01 3.787537e-02 1.762484e+01 > Electronic dipole moment: 29 6.933338e+00 -1.476764e-01 1.480837e-02 6.934927e+00 1.762279e+01 -3.753562e-01 3.763914e-02 1.762683e+01 > Electronic dipole moment: 30 7.094310e+00 -2.025563e-01 -4.416246e-03 7.097203e+00 1.803194e+01 -5.148469e-01 -1.122498e-02 1.803929e+01 > Electronic dipole moment: 31 6.235763e+00 -1.409037e-01 9.042364e-03 6.237361e+00 1.584973e+01 -3.581415e-01 2.298340e-02 1.585379e+01 > Electronic dipole moment: 32 6.245644e+00 -1.364333e-01 9.811484e-03 6.247142e+00 1.587485e+01 -3.467790e-01 2.493831e-02 1.587865e+01 > Electronic dipole moment: 33 6.327612e+00 -2.462569e-01 -2.675647e-02 6.332459e+00 1.608319e+01 -6.259228e-01 -6.800817e-02 1.609551e+01 > Electronic dipole moment: 34 6.338859e+00 -2.415629e-01 -2.489931e-02 6.343509e+00 1.611178e+01 -6.139916e-01 -6.328775e-02 1.612359e+01 > Electronic dipole moment: 35 6.331361e+00 -3.609662e-01 6.736976e-03 6.341647e+00 1.609272e+01 -9.174848e-01 1.712369e-02 1.611886e+01 > Electronic dipole moment: 36 6.188892e+00 -4.643658e-01 2.774400e-03 6.206289e+00 1.573060e+01 -1.180300e+00 7.051823e-03 1.577482e+01 > Electronic dipole moment: 37 6.262525e+00 1.255259e-01 4.438704e-02 6.263941e+00 1.591776e+01 3.190551e-01 1.128206e-01 1.592135e+01 > Electronic dipole moment: 38 6.259335e+00 1.981400e-01 4.992030e-02 6.262670e+00 1.590965e+01 5.036218e-01 1.268848e-01 1.591812e+01 > Electronic dipole moment: 39 6.811197e+00 -1.394628e-01 1.322539e-02 6.812638e+00 1.731234e+01 -3.544793e-01 3.361561e-02 1.731600e+01 > Electronic dipole moment: 40 6.929972e+00 -1.571869e-01 1.412654e-02 6.931769e+00 1.761424e+01 -3.995293e-01 3.590610e-02 1.761880e+01 > Electronic dipole moment: 41 6.896811e+00 -1.495632e-01 1.232677e-02 6.898443e+00 1.752995e+01 -3.801518e-01 3.133153e-02 1.753410e+01 > Electronic dipole moment: 42 6.672492e+00 -1.250649e-01 6.768642e-03 6.673668e+00 1.695979e+01 -3.178833e-01 1.720418e-02 1.696278e+01 > Electronic dipole moment: 43 7.523303e+00 -1.581946e-01 1.711270e-02 7.524985e+00 1.912233e+01 -4.020906e-01 4.349616e-02 1.912661e+01 > Electronic dipole moment: 44 7.355463e+00 -1.570268e-01 1.571737e-02 7.357156e+00 1.869573e+01 -3.991225e-01 3.994957e-02 1.870003e+01 > Electronic dipole moment: 45 7.352869e+00 -1.446974e-01 1.344752e-02 7.354305e+00 1.868913e+01 -3.677841e-01 3.418018e-02 1.869278e+01 > Electronic dipole moment: 46 6.420601e+00 -1.461250e-01 8.701106e-03 6.422270e+00 1.631954e+01 -3.714127e-01 2.211601e-02 1.632378e+01 > Electronic dipole moment: 47 6.482671e+00 -2.483819e-01 -2.646095e-02 6.487482e+00 1.647731e+01 -6.313240e-01 -6.725703e-02 1.648954e+01 > Electronic dipole moment: 48 6.338205e+00 -4.847007e-01 8.975221e-04 6.356712e+00 1.611011e+01 -1.231987e+00 2.281274e-03 1.615715e+01 > Electronic dipole moment: 49 6.400555e+00 2.360254e-01 5.262777e-02 6.405122e+00 1.626859e+01 5.999169e-01 1.337665e-01 1.628020e+01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 -1.077070e-03 3.812321e-04 7.032135e-03 7.124349e-03 -2.737638e-03 9.689955e-04 1.787391e-02 1.810829e-02 > Transition dipole moment: 0 -> 2 2.469779e-06 1.028338e-05 2.125946e-04 2.128575e-04 6.277553e-06 2.613776e-05 5.403616e-04 5.410298e-04 > Transition dipole moment: 0 -> 3 -3.053177e-02 -4.694410e-03 6.152195e-03 3.149724e-02 -7.760403e-02 -1.193200e-02 1.563732e-02 8.005801e-02 > Transition dipole moment: 0 -> 4 -1.356662e-01 4.641565e-03 1.915567e-03 1.357591e-01 -3.448292e-01 1.179768e-02 4.868886e-03 3.450653e-01 > Transition dipole moment: 0 -> 5 -2.162948e-03 1.948434e-04 2.865492e-04 2.190529e-03 -5.497666e-03 4.952427e-04 7.283355e-04 5.567770e-03 > Transition dipole moment: 0 -> 6 -7.765530e-03 -1.254082e-02 -1.692010e-01 1.698428e-01 -1.973801e-02 -3.187560e-02 -4.300662e-01 4.316973e-01 > Transition dipole moment: 0 -> 7 -4.737460e-02 8.852719e-03 -4.146623e-03 4.837270e-02 -1.204142e-01 2.250137e-02 -1.053967e-02 1.229512e-01 > Transition dipole moment: 0 -> 8 1.511795e-04 2.629413e-03 8.255587e-03 8.665529e-03 3.842601e-04 6.683303e-03 2.098361e-02 2.202558e-02 > Transition dipole moment: 0 -> 9 -1.128908e-02 2.313150e-02 4.643135e-01 4.650264e-01 -2.869398e-02 5.879442e-02 1.180168e+00 1.181980e+00 > Transition dipole moment: 0 -> 10 2.864274e-03 2.099805e-02 2.550754e-02 3.316258e-02 7.280260e-03 5.337172e-02 6.483371e-02 8.429088e-02 > Transition dipole moment: 0 -> 11 1.214073e-02 1.374935e-02 6.006894e-04 1.835219e-02 3.085867e-02 3.494736e-02 1.526800e-03 4.664661e-02 > Transition dipole moment: 0 -> 12 -4.236499e-03 -4.921397e-02 1.572701e-01 1.648449e-01 -1.076811e-02 -1.250894e-01 3.997408e-01 4.189941e-01 > Transition dipole moment: 0 -> 13 6.501234e-02 1.889261e-01 1.030123e-01 2.247915e-01 1.652449e-01 4.802025e-01 2.618312e-01 5.713632e-01 > Transition dipole moment: 0 -> 14 -7.322160e-03 -1.536382e-01 3.469437e-01 3.795105e-01 -1.861108e-02 -3.905094e-01 8.818431e-01 9.646197e-01 > Transition dipole moment: 0 -> 15 6.675984e-04 -1.914657e-03 -3.827996e-04 2.063524e-03 1.696866e-03 -4.866573e-03 -9.729797e-04 5.244957e-03 > Transition dipole moment: 0 -> 16 7.112541e-04 -1.558998e-03 8.271022e-02 8.272797e-02 1.807828e-03 -3.962579e-03 2.102285e-01 2.102736e-01 > Transition dipole moment: 0 -> 17 9.488017e-02 -6.560346e-03 -1.164968e-03 9.511384e-02 2.411614e-01 -1.667474e-02 -2.961053e-03 2.417553e-01 > Transition dipole moment: 0 -> 18 5.539025e-01 -1.623526e-02 1.292289e-04 5.541404e-01 1.407880e+00 -4.126593e-02 3.284672e-04 1.408485e+00 > Transition dipole moment: 0 -> 19 -4.396134e-04 -1.420893e-03 4.403838e-03 4.648224e-03 -1.117386e-03 -3.611551e-03 1.119344e-02 1.181461e-02 > Transition dipole moment: 0 -> 20 -4.614888e-03 4.907799e-03 1.044537e-03 6.817239e-03 -1.172988e-02 1.247438e-02 2.654948e-03 1.732770e-02 > Transition dipole moment: 0 -> 21 -5.476240e-03 1.616061e-02 1.754332e-01 1.762611e-01 -1.391922e-02 4.107619e-02 4.459069e-01 4.480111e-01 > Transition dipole moment: 0 -> 22 -1.909874e-03 1.836492e-03 -2.088732e-04 2.657809e-03 -4.854417e-03 4.667899e-03 -5.309028e-04 6.755479e-03 > Transition dipole moment: 0 -> 23 2.904065e-04 -4.558609e-04 1.278966e-03 1.388488e-03 7.381399e-04 -1.158683e-03 3.250808e-03 3.529185e-03 > Transition dipole moment: 0 -> 24 -8.779237e-04 2.337690e-03 2.481857e-03 3.520676e-03 -2.231460e-03 5.941815e-03 6.308253e-03 8.948667e-03 > Transition dipole moment: 0 -> 25 -3.453144e-03 2.019750e-02 -3.382600e-03 2.076789e-02 -8.777018e-03 5.133694e-02 -8.597714e-03 5.278672e-02 > Transition dipole moment: 0 -> 26 -5.432627e-03 1.916400e-01 -1.466693e-02 1.922772e-01 -1.380836e-02 4.871004e-01 -3.727962e-02 4.887200e-01 > Transition dipole moment: 0 -> 27 6.975410e-02 -5.156487e-03 6.922851e-05 6.994447e-02 1.772973e-01 -1.310649e-02 1.759614e-04 1.777811e-01 > Transition dipole moment: 0 -> 28 -9.354153e-04 -2.614441e-05 3.529019e-03 3.650981e-03 -2.377589e-03 -6.645247e-05 8.969874e-03 9.279870e-03 > Transition dipole moment: 0 -> 29 1.070638e-03 6.663606e-04 3.526050e-03 3.744774e-03 2.721290e-03 1.693720e-03 8.962328e-03 9.518268e-03 > Transition dipole moment: 0 -> 30 4.424993e-02 -1.517736e-02 5.099231e-03 4.705753e-02 1.124721e-01 -3.857702e-02 1.296095e-02 1.196083e-01 > Transition dipole moment: 0 -> 31 -9.229369e-04 6.762046e-03 -2.454282e-02 2.547404e-02 -2.345872e-03 1.718741e-02 -6.238163e-02 6.474857e-02 > Transition dipole moment: 0 -> 32 -1.771487e-02 -2.365960e-02 -7.223570e-03 3.042652e-02 -4.502671e-02 -6.013673e-02 -1.836049e-02 7.733653e-02 > Transition dipole moment: 0 -> 33 1.170774e-03 -1.126516e-02 5.435789e-02 5.552526e-02 2.975811e-03 -2.863319e-02 1.381640e-01 1.411312e-01 > Transition dipole moment: 0 -> 34 2.255524e-02 5.005325e-02 1.506652e-02 5.693037e-02 5.732972e-02 1.272227e-01 3.829528e-02 1.447026e-01 > Transition dipole moment: 0 -> 35 6.242468e-02 1.087139e-02 -8.223167e-03 6.389560e-02 1.586677e-01 2.763232e-02 -2.090121e-02 1.624065e-01 > Transition dipole moment: 0 -> 36 9.697395e-03 -1.087432e-02 3.263823e-02 3.574275e-02 2.464832e-02 -2.763977e-02 8.295812e-02 9.084903e-02 > Transition dipole moment: 0 -> 37 -2.566501e-02 3.764235e-02 2.141093e-02 5.033952e-02 -6.523396e-02 9.567734e-02 5.442116e-02 1.279503e-01 > Transition dipole moment: 0 -> 38 1.969527e-02 -3.140030e-02 1.567191e-02 4.024291e-02 5.006040e-02 -7.981163e-02 3.983403e-02 1.022873e-01 > Transition dipole moment: 0 -> 39 9.648616e-02 -2.787609e-03 3.309712e-03 9.658315e-02 2.452434e-01 -7.085398e-03 8.412450e-03 2.454899e-01 > Transition dipole moment: 0 -> 40 -2.107345e-02 2.852702e-03 2.175116e-02 3.041942e-02 -5.356337e-02 7.250846e-03 5.528594e-02 7.731846e-02 > Transition dipole moment: 0 -> 41 7.952223e-02 -2.061286e-02 -2.621619e-03 8.219214e-02 2.021254e-01 -5.239267e-02 -6.663493e-03 2.089116e-01 > Transition dipole moment: 0 -> 42 2.201735e-01 -1.869439e-02 -2.076192e-03 2.209755e-01 5.596254e-01 -4.751641e-02 -5.277154e-03 5.616638e-01 > Transition dipole moment: 0 -> 43 -4.367475e-02 2.854615e-03 9.494814e-04 4.377824e-02 -1.110102e-01 7.255710e-03 2.413342e-03 1.112732e-01 > Transition dipole moment: 0 -> 44 -1.391725e-03 3.118594e-03 7.318562e-02 7.326525e-02 -3.537413e-03 7.926676e-03 1.860193e-01 1.862217e-01 > Transition dipole moment: 0 -> 45 -9.656598e-03 8.792484e-02 3.157249e-03 8.850986e-02 -2.454463e-02 2.234827e-01 8.024929e-03 2.249697e-01 > Transition dipole moment: 0 -> 46 2.635831e-01 -2.961492e-03 1.765364e-03 2.636057e-01 6.699616e-01 -7.527362e-03 4.487108e-03 6.700189e-01 > Transition dipole moment: 0 -> 47 -6.079669e-02 -4.466810e-03 1.892767e-03 6.098994e-02 -1.545298e-01 -1.135350e-02 4.810934e-03 1.550210e-01 > Transition dipole moment: 0 -> 48 7.178048e-03 -1.649578e-03 -3.422288e-02 3.500644e-02 1.824478e-02 -4.192811e-03 -8.698590e-02 8.897752e-02 > Transition dipole moment: 0 -> 49 1.590115e-02 -3.488209e-02 2.207944e-03 3.839899e-02 4.041671e-02 -8.866146e-02 5.612035e-03 9.760051e-02 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 3.951928e-02 1.075383e+00 > Core repulsion: 2.666814e+01 7.256829e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): 1.270573e+01 3.457432e+02 > Total: 1.274525e+01 3.468186e+02 > Error: 1.404046e-03 3.820633e-02 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -4.537350e-04 3.777940e-02 -9.260299e-06 -2.401062e-04 1.999200e-02 -4.900339e-06 > Atom coordinates: 1 C 2.823361e+00 -2.835998e-02 3.779260e-03 1.494058e+00 -1.500746e-02 1.999898e-03 > Atom coordinates: 2 H -6.640229e-01 1.972183e+00 1.903922e-03 -3.513858e-01 1.043634e+00 1.007512e-03 > Atom coordinates: 3 H -6.980655e-01 -9.857700e-01 -1.742375e+00 -3.694003e-01 -5.216470e-01 -9.220253e-01 > Atom coordinates: 4 H -7.017336e-01 -9.864088e-01 1.707667e+00 -3.713414e-01 -5.219850e-01 9.036584e-01 > Atom coordinates: 5 H 3.501980e+00 9.852447e-01 -1.706477e+00 1.853168e+00 5.213690e-01 -9.030288e-01 > Atom coordinates: 6 H 3.460512e+00 9.928272e-01 1.724094e+00 1.831224e+00 5.253815e-01 9.123511e-01 > Atom coordinates: 7 H 3.517378e+00 -1.970736e+00 -6.154393e-06 1.861316e+00 -1.042869e+00 -3.256764e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965596e-04 7.459748e-01 2.121217e-03 5.273566e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -5.767180e-02 -1.916472e-03 -1.174841e-03 -4.805427e+00 -1.596875e-01 -9.789207e-02 > Atom momenta: 1 C 6.209737e-02 -1.792619e-03 -2.405785e-05 5.174182e+00 -1.493676e-01 -2.004589e-03 > Atom momenta: 2 H -2.789436e-02 5.099998e-02 1.513493e-04 -2.324261e+00 4.249507e+00 1.261098e-02 > Atom momenta: 3 H -2.617546e-02 -2.308232e-02 -4.075997e-02 -2.181035e+00 -1.923304e+00 -3.396271e+00 > Atom momenta: 4 H -2.700221e-02 -2.384696e-02 4.142468e-02 -2.249923e+00 -1.987017e+00 3.451657e+00 > Atom momenta: 5 H 2.552403e-02 2.754898e-02 -4.686216e-02 2.126756e+00 2.295482e+00 -3.904728e+00 > Atom momenta: 6 H 2.463315e-02 2.780016e-02 4.731050e-02 2.052525e+00 2.316411e+00 3.942085e+00 > Atom momenta: 7 H 2.648928e-02 -5.571074e-02 -6.550167e-05 2.207184e+00 -4.642024e+00 -5.457840e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -3.397477e+00 -9.245079e+01 > Energy of MO: 1 occ -2.913132e+00 -7.927099e+01 > Energy of MO: 2 occ -2.783910e+00 -7.575464e+01 > Energy of MO: 3 occ -2.779491e+00 -7.563441e+01 > Energy of MO: 4 occ -2.557143e+00 -6.958397e+01 > Energy of MO: 5 occ -2.291400e+00 -6.235267e+01 > Energy of MO: 6 occ -2.284728e+00 -6.217111e+01 > Energy of MO: 7 unocc -2.086175e+00 -5.676818e+01 > Energy of MO: 8 unocc -1.992264e+00 -5.421270e+01 > Energy of MO: 9 unocc -1.991427e+00 -5.418993e+01 > Energy of MO: 10 unocc -1.816693e+00 -4.943514e+01 > Energy of MO: 11 unocc -1.660903e+00 -4.519583e+01 > Energy of MO: 12 unocc -1.641988e+00 -4.468112e+01 > Energy of MO: 13 unocc -1.631873e+00 -4.440589e+01 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): 1.251494e+01 3.405516e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.661203e+01 7.241559e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.830721e-02 -1.081540e-02 -1.397623e-02 3.337074e-02 -7.194978e-02 -2.749001e-02 -3.552405e-02 8.481998e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404633e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796471e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 1.399530e-01 3.808346e+00 9.664333e-01 (6 -> 7) > Excitation energies: 2 1.475099e-01 4.013980e+00 2.921489e-02 (6 -> 7) > Excitation energies: 3 2.643266e-01 7.192749e+00 9.965302e-01 (6 -> 9) > Excitation energies: 4 2.668099e-01 7.260326e+00 9.379959e-01 (6 -> 8) > Excitation energies: 5 2.718823e-01 7.398352e+00 1.919698e-02 (6 -> 8) > Excitation energies: 6 2.747509e-01 7.476413e+00 9.606600e-01 (6 -> 10) > Excitation energies: 7 2.753714e-01 7.493297e+00 3.405993e-01 (6 -> 8) > Excitation energies: 8 2.834423e-01 7.712920e+00 2.252557e-01 (5 -> 7) > Excitation energies: 9 4.169126e-01 1.134486e+01 9.795122e-01 (6 -> 11) > Excitation energies: 10 4.260127e-01 1.159249e+01 -1.060770e-01 (5 -> 7) > Excitation energies: 11 4.419714e-01 1.202675e+01 -5.450064e-02 (6 -> 12) > Excitation energies: 12 4.446358e-01 1.209925e+01 7.581472e-01 (6 -> 13) > Excitation energies: 13 4.521747e-01 1.230440e+01 7.121579e-01 (6 -> 12) > Excitation energies: 14 4.525339e-01 1.231417e+01 7.502035e-01 (5 -> 12) > Excitation energies: 15 5.471800e-01 1.488964e+01 1.063712e-02 (5 -> 13) > Excitation energies: 16 5.473345e-01 1.489385e+01 9.652615e-01 (4 -> 8) > Excitation energies: 17 5.861748e-01 1.595075e+01 4.273678e-01 (5 -> 13) > Excitation energies: 18 6.205089e-01 1.688504e+01 -6.295213e-01 (4 -> 10) > Excitation energies: 19 6.923526e-01 1.884002e+01 1.504659e-02 (6 -> 11) > Excitation energies: 20 6.967566e-01 1.895986e+01 1.508772e-02 (5 -> 11) > Excitation energies: 21 7.841460e-01 2.133787e+01 9.831259e-01 (4 -> 12) > Excitation energies: 22 7.866132e-01 2.140501e+01 9.097162e-03 (4 -> 11) > Excitation energies: 23 7.874186e-01 2.142692e+01 7.717089e-03 (6 -> 9) > Excitation energies: 24 7.910260e-01 2.152509e+01 1.538564e-02 (4 -> 13) > Excitation energies: 25 7.917976e-01 2.154608e+01 2.969138e-01 (4 -> 13) > Excitation energies: 26 7.921253e-01 2.155500e+01 9.202938e-01 (4 -> 13) > Excitation energies: 27 8.105015e-01 2.205505e+01 -5.973480e-02 (4 -> 10) > Excitation energies: 28 9.114093e-01 2.480091e+01 2.453677e-02 (4 -> 8) > Excitation energies: 29 9.117020e-01 2.480887e+01 5.208843e-02 (4 -> 11) > Excitation energies: 30 9.245266e-01 2.515785e+01 7.040632e-01 (4 -> 11) > Excitation energies: 31 9.593461e-01 2.610534e+01 9.987302e-01 (3 -> 10) > Excitation energies: 32 9.642823e-01 2.623967e+01 9.927082e-01 (2 -> 10) > Excitation energies: 33 1.114908e+00 3.033845e+01 9.987878e-01 (3 -> 11) > Excitation energies: 34 1.118883e+00 3.044661e+01 9.831827e-01 (2 -> 11) > Excitation energies: 35 1.127242e+00 3.067407e+01 8.343719e-01 (3 -> 12) > Excitation energies: 36 1.137879e+00 3.096352e+01 9.568490e-01 (2 -> 12) > Excitation energies: 37 1.142737e+00 3.109570e+01 7.595932e-01 (3 -> 13) > Excitation energies: 38 1.145338e+00 3.116648e+01 7.320328e-01 (2 -> 13) > Excitation energies: 39 1.180879e+00 3.213360e+01 3.897835e-01 (1 -> 10) > Excitation energies: 40 1.212041e+00 3.298159e+01 1.552727e-01 (4 -> 12) > Excitation energies: 41 1.220018e+00 3.319863e+01 -2.838190e-01 (1 -> 11) > Excitation energies: 42 1.233855e+00 3.357517e+01 -5.402018e-01 (1 -> 11) > Excitation energies: 43 1.304337e+00 3.549310e+01 9.974414e-01 (0 -> 7) > Excitation energies: 44 1.400779e+00 3.811744e+01 9.992452e-01 (0 -> 8) > Excitation energies: 45 1.401389e+00 3.813404e+01 9.991988e-01 (0 -> 9) > Excitation energies: 46 1.597642e+00 4.347440e+01 9.745124e-01 (0 -> 10) > Excitation energies: 47 1.715892e+00 4.669218e+01 9.912609e-01 (0 -> 11) > Excitation energies: 48 1.729765e+00 4.706969e+01 9.955192e-01 (0 -> 12) > Excitation energies: 49 1.739837e+00 4.734375e+01 9.950620e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 > Total dipole moment: 1 8.220513e+00 -1.847936e-01 9.590864e-03 8.222595e+00 2.089446e+01 -4.696985e-01 2.437755e-02 2.089976e+01 > Total dipole moment: 2 6.911988e+00 -1.581320e-01 9.845701e-04 6.913796e+00 1.756852e+01 -4.019315e-01 2.502528e-03 1.757312e+01 > Total dipole moment: 3 8.134304e+00 -1.735358e-01 6.351509e-03 8.136157e+00 2.067534e+01 -4.410841e-01 1.614393e-02 2.068005e+01 > Total dipole moment: 4 7.997735e+00 -1.825592e-01 7.734506e-03 7.999822e+00 2.032822e+01 -4.640193e-01 1.965916e-02 2.033352e+01 > Total dipole moment: 5 6.911553e+00 -1.581217e-01 9.808708e-04 6.913361e+00 1.756742e+01 -4.019055e-01 2.493125e-03 1.757201e+01 > Total dipole moment: 6 7.236035e+00 -1.752737e-01 1.679585e-03 7.238157e+00 1.839217e+01 -4.455013e-01 4.269081e-03 1.839756e+01 > Total dipole moment: 7 7.054778e+00 -1.616044e-01 1.863632e-03 7.056629e+00 1.793146e+01 -4.107575e-01 4.736881e-03 1.793616e+01 > Total dipole moment: 8 6.982522e+00 -1.589329e-01 1.085349e-03 6.984331e+00 1.774781e+01 -4.039673e-01 2.758683e-03 1.775240e+01 > Total dipole moment: 9 7.273009e+00 -2.771623e-01 -3.381641e-02 7.278366e+00 1.848615e+01 -7.044765e-01 -8.595277e-02 1.849977e+01 > Total dipole moment: 10 6.928578e+00 -1.603173e-01 8.932198e-04 6.930433e+00 1.761069e+01 -4.074859e-01 2.270339e-03 1.761541e+01 > Total dipole moment: 11 6.912724e+00 -1.591579e-01 9.669028e-04 6.914556e+00 1.757040e+01 -4.045392e-01 2.457622e-03 1.757505e+01 > Total dipole moment: 12 7.068355e+00 5.423478e-02 2.660458e-02 7.068613e+00 1.796597e+01 1.378511e-01 6.762210e-02 1.796663e+01 > Total dipole moment: 13 7.031834e+00 -3.311281e-01 -4.661403e-04 7.039626e+00 1.787314e+01 -8.416438e-01 -1.184811e-03 1.789295e+01 > Total dipole moment: 14 7.140354e+00 -2.104109e-01 1.152757e-02 7.143463e+00 1.814897e+01 -5.348113e-01 2.930017e-02 1.815687e+01 > Total dipole moment: 15 6.910845e+00 -1.580894e-01 9.804493e-04 6.912653e+00 1.756562e+01 -4.018231e-01 2.492054e-03 1.757022e+01 > Total dipole moment: 16 7.967627e+00 -1.912070e-01 2.223459e-04 7.969921e+00 2.025169e+01 -4.859998e-01 5.651470e-04 2.025752e+01 > Total dipole moment: 17 6.992570e+00 -1.399174e-01 6.811727e-03 6.993973e+00 1.777334e+01 -3.556345e-01 1.731369e-02 1.777691e+01 > Total dipole moment: 18 7.083529e+00 -1.502418e-01 4.390325e-03 7.085123e+00 1.800454e+01 -3.818767e-01 1.115910e-02 1.800859e+01 > Total dipole moment: 19 6.911107e+00 -1.581401e-01 9.689030e-04 6.912916e+00 1.756629e+01 -4.019521e-01 2.462706e-03 1.757088e+01 > Total dipole moment: 20 6.911109e+00 -1.581341e-01 9.662933e-04 6.912918e+00 1.756629e+01 -4.019369e-01 2.456073e-03 1.757089e+01 > Total dipole moment: 21 7.018984e+00 -5.123576e-01 -1.297427e-02 7.037671e+00 1.784048e+01 -1.302283e+00 -3.297732e-02 1.788798e+01 > Total dipole moment: 22 6.910894e+00 -1.581133e-01 9.743778e-04 6.912703e+00 1.756574e+01 -4.018839e-01 2.476622e-03 1.757034e+01 > Total dipole moment: 23 6.910883e+00 -1.581175e-01 9.767885e-04 6.912692e+00 1.756572e+01 -4.018948e-01 2.482749e-03 1.757031e+01 > Total dipole moment: 24 6.910928e+00 -1.580570e-01 9.821520e-04 6.912736e+00 1.756583e+01 -4.017409e-01 2.496382e-03 1.757042e+01 > Total dipole moment: 25 6.927293e+00 -1.268068e-01 3.950523e-03 6.928455e+00 1.760743e+01 -3.223108e-01 1.004123e-02 1.761038e+01 > Total dipole moment: 26 7.064980e+00 1.451072e-01 3.016016e-02 7.066535e+00 1.795739e+01 3.688258e-01 7.665950e-02 1.796134e+01 > Total dipole moment: 27 6.914632e+00 -1.582676e-01 9.203148e-04 6.916443e+00 1.757524e+01 -4.022762e-01 2.339207e-03 1.757985e+01 > Total dipole moment: 28 6.911693e+00 -1.582654e-01 9.535669e-04 6.913505e+00 1.756777e+01 -4.022707e-01 2.423726e-03 1.757238e+01 > Total dipole moment: 29 6.912453e+00 -1.585102e-01 8.599165e-04 6.914270e+00 1.756971e+01 -4.028927e-01 2.185690e-03 1.757433e+01 > Total dipole moment: 30 7.072730e+00 -2.138978e-01 -1.889165e-02 7.075989e+00 1.797709e+01 -5.436740e-01 -4.801780e-02 1.798537e+01 > Total dipole moment: 31 6.210154e+00 -1.517231e-01 -4.954367e-03 6.212009e+00 1.578464e+01 -3.856418e-01 -1.259275e-02 1.578936e+01 > Total dipole moment: 32 6.219941e+00 -1.472692e-01 -4.191212e-03 6.221686e+00 1.580952e+01 -3.743211e-01 -1.065300e-02 1.581395e+01 > Total dipole moment: 33 6.302995e+00 -2.590318e-01 -4.206392e-02 6.308456e+00 1.602062e+01 -6.583933e-01 -1.069158e-01 1.603450e+01 > Total dipole moment: 34 6.314915e+00 -2.545119e-01 -4.007259e-02 6.320169e+00 1.605092e+01 -6.469049e-01 -1.018544e-01 1.606427e+01 > Total dipole moment: 35 6.305216e+00 -3.734067e-01 -6.313064e-03 6.316267e+00 1.602626e+01 -9.491053e-01 -1.604621e-02 1.605435e+01 > Total dipole moment: 36 6.162862e+00 -4.776550e-01 -9.764991e-03 6.181352e+00 1.566444e+01 -1.214078e+00 -2.482014e-02 1.571143e+01 > Total dipole moment: 37 6.236539e+00 1.189645e-01 3.062077e-02 6.237749e+00 1.585170e+01 3.023776e-01 7.783026e-02 1.585478e+01 > Total dipole moment: 38 6.233326e+00 1.916837e-01 3.596957e-02 6.236376e+00 1.584354e+01 4.872114e-01 9.142556e-02 1.585129e+01 > Total dipole moment: 39 6.790158e+00 -1.506688e-01 -8.600668e-04 6.791829e+00 1.725886e+01 -3.829619e-01 -2.186072e-03 1.726311e+01 > Total dipole moment: 40 6.908882e+00 -1.681841e-01 1.812628e-04 6.910929e+00 1.756063e+01 -4.274815e-01 4.607241e-04 1.756583e+01 > Total dipole moment: 41 6.873527e+00 -1.608405e-01 -1.844380e-03 6.875409e+00 1.747077e+01 -4.088159e-01 -4.687947e-03 1.747555e+01 > Total dipole moment: 42 6.645976e+00 -1.328204e-01 -7.166669e-03 6.647307e+00 1.689239e+01 -3.375958e-01 -1.821586e-02 1.689577e+01 > Total dipole moment: 43 7.500184e+00 -1.689753e-01 3.147933e-03 7.502088e+00 1.906357e+01 -4.294926e-01 8.001249e-03 1.906841e+01 > Total dipole moment: 44 7.333863e+00 -1.678510e-01 1.759142e-03 7.335784e+00 1.864082e+01 -4.266348e-01 4.471294e-03 1.864571e+01 > Total dipole moment: 45 7.331244e+00 -1.555886e-01 -5.070373e-04 7.332895e+00 1.863417e+01 -3.954668e-01 -1.288761e-03 1.863836e+01 > Total dipole moment: 46 6.395109e+00 -1.569449e-01 -5.297263e-03 6.397036e+00 1.625475e+01 -3.989143e-01 -1.346430e-02 1.625965e+01 > Total dipole moment: 47 6.458131e+00 -2.611522e-01 -4.175492e-02 6.463544e+00 1.641494e+01 -6.637829e-01 -1.061304e-01 1.642869e+01 > Total dipole moment: 48 6.312312e+00 -4.979317e-01 -1.159756e-02 6.331931e+00 1.604430e+01 -1.265616e+00 -2.947807e-02 1.609417e+01 > Total dipole moment: 49 6.374641e+00 2.299070e-01 3.859337e-02 6.378903e+00 1.620273e+01 5.843655e-01 9.809459e-02 1.621356e+01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 > Electronic dipole moment: 1 8.248820e+00 -1.739782e-01 2.356710e-02 8.250688e+00 2.096641e+01 -4.422085e-01 5.990160e-02 2.097116e+01 > Electronic dipole moment: 2 6.940295e+00 -1.473166e-01 1.496080e-02 6.941874e+00 1.764047e+01 -3.744415e-01 3.802658e-02 1.764449e+01 > Electronic dipole moment: 3 8.162611e+00 -1.627204e-01 2.032774e-02 8.164258e+00 2.074729e+01 -4.135940e-01 5.166798e-02 2.075148e+01 > Electronic dipole moment: 4 8.026042e+00 -1.717438e-01 2.171074e-02 8.027909e+00 2.040017e+01 -4.365293e-01 5.518321e-02 2.040491e+01 > Electronic dipole moment: 5 6.939860e+00 -1.473063e-01 1.495711e-02 6.941439e+00 1.763937e+01 -3.744154e-01 3.801718e-02 1.764338e+01 > Electronic dipole moment: 6 7.264342e+00 -1.644583e-01 1.565582e-02 7.266220e+00 1.846412e+01 -4.180113e-01 3.979313e-02 1.846889e+01 > Electronic dipole moment: 7 7.083085e+00 -1.507890e-01 1.583987e-02 7.084707e+00 1.800341e+01 -3.832675e-01 4.026093e-02 1.800753e+01 > Electronic dipole moment: 8 7.010830e+00 -1.481175e-01 1.506158e-02 7.012410e+00 1.781976e+01 -3.764773e-01 3.828274e-02 1.782377e+01 > Electronic dipole moment: 9 7.301316e+00 -2.663469e-01 -1.984018e-02 7.306199e+00 1.855810e+01 -6.769865e-01 -5.042872e-02 1.857051e+01 > Electronic dipole moment: 10 6.956886e+00 -1.495019e-01 1.486945e-02 6.958508e+00 1.768264e+01 -3.799959e-01 3.779439e-02 1.768677e+01 > Electronic dipole moment: 11 6.941031e+00 -1.483425e-01 1.494314e-02 6.942632e+00 1.764235e+01 -3.770492e-01 3.798167e-02 1.764642e+01 > Electronic dipole moment: 12 7.096662e+00 6.505019e-02 4.058081e-02 7.097076e+00 1.803792e+01 1.653411e-01 1.031462e-01 1.803897e+01 > Electronic dipole moment: 13 7.060142e+00 -3.203127e-01 1.351009e-02 7.067417e+00 1.794509e+01 -8.141538e-01 3.433924e-02 1.796359e+01 > Electronic dipole moment: 14 7.168661e+00 -1.995955e-01 2.550381e-02 7.171485e+00 1.822092e+01 -5.073213e-01 6.482422e-02 1.822810e+01 > Electronic dipole moment: 15 6.939152e+00 -1.472740e-01 1.495668e-02 6.940731e+00 1.763757e+01 -3.743331e-01 3.801611e-02 1.764158e+01 > Electronic dipole moment: 16 7.995935e+00 -1.803916e-01 1.419858e-02 7.997982e+00 2.032364e+01 -4.585098e-01 3.608920e-02 2.032885e+01 > Electronic dipole moment: 17 7.020877e+00 -1.291020e-01 2.078796e-02 7.022095e+00 1.784529e+01 -3.281445e-01 5.283774e-02 1.784839e+01 > Electronic dipole moment: 18 7.111836e+00 -1.394264e-01 1.836656e-02 7.113226e+00 1.807649e+01 -3.543867e-01 4.668315e-02 1.808002e+01 > Electronic dipole moment: 19 6.939414e+00 -1.473247e-01 1.494514e-02 6.940994e+00 1.763824e+01 -3.744621e-01 3.798676e-02 1.764225e+01 > Electronic dipole moment: 20 6.939416e+00 -1.473187e-01 1.494253e-02 6.940995e+00 1.763824e+01 -3.744469e-01 3.798013e-02 1.764225e+01 > Electronic dipole moment: 21 7.047291e+00 -5.015422e-01 1.001962e-03 7.065116e+00 1.791243e+01 -1.274793e+00 2.546734e-03 1.795774e+01 > Electronic dipole moment: 22 6.939201e+00 -1.472979e-01 1.495061e-02 6.940781e+00 1.763769e+01 -3.743939e-01 3.800067e-02 1.764171e+01 > Electronic dipole moment: 23 6.939191e+00 -1.473021e-01 1.495302e-02 6.940770e+00 1.763767e+01 -3.744048e-01 3.800680e-02 1.764168e+01 > Electronic dipole moment: 24 6.939236e+00 -1.472416e-01 1.495839e-02 6.940814e+00 1.763778e+01 -3.742509e-01 3.802043e-02 1.764179e+01 > Electronic dipole moment: 25 6.955600e+00 -1.159914e-01 1.792676e-02 6.956590e+00 1.767938e+01 -2.948208e-01 4.556528e-02 1.768189e+01 > Electronic dipole moment: 26 7.093287e+00 1.559226e-01 4.413640e-02 7.095138e+00 1.802934e+01 3.963158e-01 1.121836e-01 1.803405e+01 > Electronic dipole moment: 27 6.942939e+00 -1.474522e-01 1.489655e-02 6.944521e+00 1.764719e+01 -3.747862e-01 3.786326e-02 1.765121e+01 > Electronic dipole moment: 28 6.940000e+00 -1.474500e-01 1.492980e-02 6.941583e+00 1.763972e+01 -3.747807e-01 3.794778e-02 1.764375e+01 > Electronic dipole moment: 29 6.940760e+00 -1.476948e-01 1.483615e-02 6.942347e+00 1.764166e+01 -3.754027e-01 3.770974e-02 1.764569e+01 > Electronic dipole moment: 30 7.101037e+00 -2.030824e-01 -4.915419e-03 7.103942e+00 1.804904e+01 -5.161840e-01 -1.249375e-02 1.805642e+01 > Electronic dipole moment: 31 6.238461e+00 -1.409077e-01 9.021868e-03 6.240059e+00 1.585659e+01 -3.581517e-01 2.293130e-02 1.586065e+01 > Electronic dipole moment: 32 6.248249e+00 -1.364538e-01 9.785023e-03 6.249746e+00 1.588147e+01 -3.468311e-01 2.487105e-02 1.588527e+01 > Electronic dipole moment: 33 6.331302e+00 -2.482164e-01 -2.808769e-02 6.336228e+00 1.609257e+01 -6.309033e-01 -7.139179e-02 1.610509e+01 > Electronic dipole moment: 34 6.343223e+00 -2.436965e-01 -2.609635e-02 6.347956e+00 1.612287e+01 -6.194148e-01 -6.633032e-02 1.613490e+01 > Electronic dipole moment: 35 6.333524e+00 -3.625913e-01 7.663170e-03 6.343899e+00 1.609821e+01 -9.216153e-01 1.947784e-02 1.612459e+01 > Electronic dipole moment: 36 6.191169e+00 -4.668396e-01 4.211244e-03 6.208746e+00 1.573639e+01 -1.186588e+00 1.070392e-02 1.578106e+01 > Electronic dipole moment: 37 6.264846e+00 1.297799e-01 4.459701e-02 6.266349e+00 1.592365e+01 3.298676e-01 1.133543e-01 1.592747e+01 > Electronic dipole moment: 38 6.261633e+00 2.024991e-01 4.994581e-02 6.265106e+00 1.591549e+01 5.147015e-01 1.269496e-01 1.592431e+01 > Electronic dipole moment: 39 6.818465e+00 -1.398534e-01 1.311617e-02 6.819912e+00 1.733081e+01 -3.554719e-01 3.333798e-02 1.733449e+01 > Electronic dipole moment: 40 6.937189e+00 -1.573687e-01 1.415750e-02 6.938988e+00 1.763258e+01 -3.999914e-01 3.598478e-02 1.763715e+01 > Electronic dipole moment: 41 6.901834e+00 -1.500251e-01 1.213185e-02 6.903475e+00 1.754272e+01 -3.813258e-01 3.083611e-02 1.754689e+01 > Electronic dipole moment: 42 6.674283e+00 -1.220050e-01 6.809565e-03 6.675402e+00 1.696434e+01 -3.101058e-01 1.730819e-02 1.696718e+01 > Electronic dipole moment: 43 7.528491e+00 -1.581599e-01 1.712417e-02 7.530172e+00 1.913552e+01 -4.020025e-01 4.352530e-02 1.913979e+01 > Electronic dipole moment: 44 7.362170e+00 -1.570356e-01 1.573538e-02 7.363861e+00 1.871277e+01 -3.991448e-01 3.999535e-02 1.871707e+01 > Electronic dipole moment: 45 7.359551e+00 -1.447732e-01 1.346920e-02 7.360987e+00 1.870612e+01 -3.679768e-01 3.423529e-02 1.870977e+01 > Electronic dipole moment: 46 6.423416e+00 -1.461295e-01 8.678971e-03 6.425084e+00 1.632670e+01 -3.714243e-01 2.205975e-02 1.633094e+01 > Electronic dipole moment: 47 6.486439e+00 -2.503368e-01 -2.777869e-02 6.491327e+00 1.648689e+01 -6.362929e-01 -7.060639e-02 1.649931e+01 > Electronic dipole moment: 48 6.340619e+00 -4.871163e-01 2.378671e-03 6.359304e+00 1.611625e+01 -1.238126e+00 6.045980e-03 1.616374e+01 > Electronic dipole moment: 49 6.402949e+00 2.407224e-01 5.256961e-02 6.407688e+00 1.627468e+01 6.118555e-01 1.336186e-01 1.628672e+01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 -1.088033e-03 3.902811e-04 7.192458e-03 7.284750e-03 -2.765504e-03 9.919957e-04 1.828141e-02 1.851599e-02 > Transition dipole moment: 0 -> 2 1.762809e-06 1.054046e-05 2.167976e-04 2.170609e-04 4.480614e-06 2.679117e-05 5.510447e-04 5.517138e-04 > Transition dipole moment: 0 -> 3 -3.047121e-02 -4.703551e-03 6.058196e-03 3.142164e-02 -7.745010e-02 -1.195524e-02 1.539840e-02 7.986587e-02 > Transition dipole moment: 0 -> 4 -1.356495e-01 4.630525e-03 1.900278e-03 1.357418e-01 -3.447866e-01 1.176962e-02 4.830026e-03 3.450212e-01 > Transition dipole moment: 0 -> 5 -2.166340e-03 1.951727e-04 2.896558e-04 2.194316e-03 -5.506289e-03 4.960796e-04 7.362317e-04 5.577397e-03 > Transition dipole moment: 0 -> 6 -7.447119e-03 -1.263575e-02 -1.697686e-01 1.704009e-01 -1.892869e-02 -3.211687e-02 -4.315087e-01 4.331161e-01 > Transition dipole moment: 0 -> 7 -4.729813e-02 8.708200e-03 -5.256922e-03 4.837956e-02 -1.202199e-01 2.213404e-02 -1.336176e-02 1.229686e-01 > Transition dipole moment: 0 -> 8 1.687185e-04 2.659780e-03 8.286664e-03 8.704694e-03 4.288397e-04 6.760488e-03 2.106260e-02 2.212513e-02 > Transition dipole moment: 0 -> 9 -1.128995e-02 2.305393e-02 4.641498e-01 4.648592e-01 -2.869619e-02 5.859726e-02 1.179751e+00 1.181554e+00 > Transition dipole moment: 0 -> 10 2.869612e-03 2.122775e-02 2.548202e-02 3.328942e-02 7.293828e-03 5.395557e-02 6.476885e-02 8.461328e-02 > Transition dipole moment: 0 -> 11 -1.218791e-02 -1.463000e-02 6.570301e-05 1.904170e-02 -3.097859e-02 -3.718575e-02 1.670004e-04 4.839918e-02 > Transition dipole moment: 0 -> 12 -4.088923e-03 -4.931234e-02 1.566523e-01 1.642813e-01 -1.039301e-02 -1.253395e-01 3.981704e-01 4.175616e-01 > Transition dipole moment: 0 -> 13 6.384949e-02 1.886954e-01 1.033607e-01 2.244240e-01 1.622893e-01 4.796159e-01 2.627167e-01 5.704290e-01 > Transition dipole moment: 0 -> 14 -7.294641e-03 -1.544216e-01 3.467117e-01 3.796159e-01 -1.854113e-02 -3.925006e-01 8.812535e-01 9.648877e-01 > Transition dipole moment: 0 -> 15 6.452207e-04 -1.913011e-03 -4.138308e-04 2.060868e-03 1.639988e-03 -4.862391e-03 -1.051853e-03 5.238206e-03 > Transition dipole moment: 0 -> 16 6.984234e-04 -1.630415e-03 8.174051e-02 8.175975e-02 1.775216e-03 -4.144103e-03 2.077637e-01 2.078126e-01 > Transition dipole moment: 0 -> 17 9.371746e-02 -6.589740e-03 -1.185173e-03 9.395633e-02 2.382061e-01 -1.674945e-02 -3.012410e-03 2.388132e-01 > Transition dipole moment: 0 -> 18 5.537865e-01 -1.622275e-02 1.264993e-04 5.540240e-01 1.407585e+00 -4.123412e-02 3.215292e-04 1.408189e+00 > Transition dipole moment: 0 -> 19 -4.346216e-04 -1.410946e-03 4.376111e-03 4.618443e-03 -1.104698e-03 -3.586268e-03 1.112297e-02 1.173891e-02 > Transition dipole moment: 0 -> 20 -4.599188e-03 4.877462e-03 1.037495e-03 6.783699e-03 -1.168997e-02 1.239727e-02 2.637050e-03 1.724245e-02 > Transition dipole moment: 0 -> 21 -5.458038e-03 1.610070e-02 1.753814e-01 1.762035e-01 -1.387295e-02 4.092390e-02 4.457751e-01 4.478646e-01 > Transition dipole moment: 0 -> 22 -1.932677e-03 1.988827e-03 -2.035376e-04 2.780666e-03 -4.912376e-03 5.055096e-03 -5.173412e-04 7.067749e-03 > Transition dipole moment: 0 -> 23 2.976506e-04 -4.433524e-04 1.042375e-03 1.171197e-03 7.565525e-04 -1.126890e-03 2.649454e-03 2.976887e-03 > Transition dipole moment: 0 -> 24 -9.142522e-04 3.538557e-03 2.219296e-03 4.275806e-03 -2.323798e-03 8.994117e-03 5.640889e-03 1.086802e-02 > Transition dipole moment: 0 -> 25 -4.540748e-03 6.037532e-02 -6.291148e-03 6.087180e-02 -1.154143e-02 1.534588e-01 -1.599051e-02 1.547207e-01 > Transition dipole moment: 0 -> 26 -4.582868e-03 1.829247e-01 -1.361453e-02 1.834879e-01 -1.164849e-02 4.649484e-01 -3.460469e-02 4.663799e-01 > Transition dipole moment: 0 -> 27 6.965080e-02 -5.000173e-03 7.058700e-05 6.983008e-02 1.770347e-01 -1.270917e-02 1.794143e-04 1.774904e-01 > Transition dipole moment: 0 -> 28 -8.487452e-04 -3.504598e-05 3.558874e-03 3.658850e-03 -2.157296e-03 -8.907802e-05 9.045758e-03 9.299870e-03 > Transition dipole moment: 0 -> 29 9.247099e-04 7.061703e-04 3.462226e-03 3.652502e-03 2.350379e-03 1.794906e-03 8.800102e-03 9.283736e-03 > Transition dipole moment: 0 -> 30 4.311147e-02 -1.511833e-02 5.057801e-03 4.596460e-02 1.095785e-01 -3.842698e-02 1.285565e-02 1.168304e-01 > Transition dipole moment: 0 -> 31 -9.072186e-04 6.779522e-03 -2.462840e-02 2.556057e-02 -2.305920e-03 1.723183e-02 -6.259915e-02 6.496851e-02 > Transition dipole moment: 0 -> 32 -1.753366e-02 -2.376557e-02 -7.230920e-03 3.040589e-02 -4.456613e-02 -6.040607e-02 -1.837917e-02 7.728407e-02 > Transition dipole moment: 0 -> 33 1.201022e-03 -1.111957e-02 5.419114e-02 5.533323e-02 3.052695e-03 -2.826314e-02 1.377402e-01 1.406431e-01 > Transition dipole moment: 0 -> 34 2.316309e-02 4.993130e-02 1.495960e-02 5.703905e-02 5.887473e-02 1.269127e-01 3.802351e-02 1.449788e-01 > Transition dipole moment: 0 -> 35 6.237739e-02 1.049522e-02 -8.406009e-03 6.381026e-02 1.585475e-01 2.667620e-02 -2.136595e-02 1.621895e-01 > Transition dipole moment: 0 -> 36 9.673081e-03 -1.085660e-02 3.257798e-02 3.567575e-02 2.458652e-02 -2.759473e-02 8.280498e-02 9.067872e-02 > Transition dipole moment: 0 -> 37 -2.574372e-02 3.768058e-02 2.123508e-02 5.033383e-02 -6.543402e-02 9.577451e-02 5.397419e-02 1.279358e-01 > Transition dipole moment: 0 -> 38 1.977337e-02 -3.145040e-02 1.558640e-02 4.028709e-02 5.025891e-02 -7.993896e-02 3.961667e-02 1.023996e-01 > Transition dipole moment: 0 -> 39 9.526283e-02 -2.702340e-03 3.296239e-03 9.535814e-02 2.421340e-01 -6.868665e-03 8.378206e-03 2.423763e-01 > Transition dipole moment: 0 -> 40 -2.113042e-02 2.839761e-03 2.180907e-02 3.049909e-02 -5.370819e-02 7.217954e-03 5.543313e-02 7.752097e-02 > Transition dipole moment: 0 -> 41 8.025330e-02 -2.057514e-02 -2.684018e-03 8.289229e-02 2.039836e-01 -5.229680e-02 -6.822094e-03 2.106912e-01 > Transition dipole moment: 0 -> 42 2.175491e-01 -1.884254e-02 -2.080621e-03 2.183735e-01 5.529547e-01 -4.789298e-02 -5.288413e-03 5.550501e-01 > Transition dipole moment: 0 -> 43 -4.352286e-02 2.861039e-03 9.514554e-04 4.362717e-02 -1.106241e-01 7.272037e-03 2.418359e-03 1.108892e-01 > Transition dipole moment: 0 -> 44 -1.379098e-03 3.072639e-03 7.306458e-02 7.314216e-02 -3.505318e-03 7.809871e-03 1.857117e-01 1.859089e-01 > Transition dipole moment: 0 -> 45 -9.594009e-03 8.775546e-02 3.245760e-03 8.833799e-02 -2.438554e-02 2.230522e-01 8.249902e-03 2.245328e-01 > Transition dipole moment: 0 -> 46 2.627874e-01 -2.960576e-03 1.757727e-03 2.628099e-01 6.679390e-01 -7.525036e-03 4.467696e-03 6.679963e-01 > Transition dipole moment: 0 -> 47 -5.927510e-02 -4.514107e-03 1.875001e-03 5.947630e-02 -1.506623e-01 -1.147372e-02 4.765778e-03 1.511737e-01 > Transition dipole moment: 0 -> 48 7.153388e-03 -1.601759e-03 -3.394638e-02 3.472885e-02 1.818210e-02 -4.071267e-03 -8.628310e-02 8.827195e-02 > Transition dipole moment: 0 -> 49 1.580428e-02 -3.460412e-02 2.172034e-03 3.810430e-02 4.017049e-02 -8.795491e-02 5.520762e-03 9.685150e-02 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 8.858285e-02 2.410481e+00 > Core repulsion: 2.661203e+01 7.241559e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): 1.265490e+01 3.443600e+02 > Total: 1.274348e+01 3.467705e+02 > Error: 3.173931e-03 8.636774e-02 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -1.020984e-03 3.776058e-02 -2.080508e-05 -5.402816e-04 1.998204e-02 -1.100957e-05 > Atom coordinates: 1 C 2.823972e+00 -2.837762e-02 3.779025e-03 1.494382e+00 -1.501679e-02 1.999774e-03 > Atom coordinates: 2 H -6.672918e-01 1.978159e+00 1.921666e-03 -3.531156e-01 1.046797e+00 1.016902e-03 > Atom coordinates: 3 H -7.011329e-01 -9.884746e-01 -1.747151e+00 -3.710236e-01 -5.230782e-01 -9.245527e-01 > Atom coordinates: 4 H -7.048979e-01 -9.892029e-01 1.712521e+00 -3.730159e-01 -5.234636e-01 9.062270e-01 > Atom coordinates: 5 H 3.504971e+00 9.884726e-01 -1.711968e+00 1.854751e+00 5.230772e-01 -9.059344e-01 > Atom coordinates: 6 H 3.463398e+00 9.960845e-01 1.729637e+00 1.832751e+00 5.271052e-01 9.152845e-01 > Atom coordinates: 7 H 3.520482e+00 -1.977264e+00 -1.382715e-05 1.862959e+00 -1.046323e+00 -7.317015e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008524e-03 9.965613e-04 7.459748e-01 2.121219e-03 5.273575e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -8.652103e-02 -2.860353e-03 -1.757106e-03 -7.209251e+00 -2.383352e-01 -1.464086e-01 > Atom momenta: 1 C 9.318594e-02 -2.693303e-03 -3.518728e-05 7.764596e+00 -2.244159e-01 -2.931934e-03 > Atom momenta: 2 H -4.177537e-02 7.634241e-02 2.270027e-04 -3.480878e+00 6.361131e+00 1.891470e-02 > Atom momenta: 3 H -3.920494e-02 -3.455553e-02 -6.102534e-02 -3.266700e+00 -2.879294e+00 -5.084857e+00 > Atom momenta: 4 H -4.044168e-02 -3.569803e-02 6.201764e-02 -3.369750e+00 -2.974492e+00 5.167538e+00 > Atom momenta: 5 H 3.821619e-02 4.123922e-02 -7.015031e-02 3.184314e+00 3.436204e+00 -5.845183e+00 > Atom momenta: 6 H 3.688286e-02 4.161500e-02 7.082128e-02 3.073216e+00 3.467515e+00 5.901090e+00 > Atom momenta: 7 H 3.965803e-02 -8.338941e-02 -9.796684e-05 3.304453e+00 -6.948313e+00 -8.162958e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -3.391481e+00 -9.228764e+01 > Energy of MO: 1 occ -2.909198e+00 -7.916393e+01 > Energy of MO: 2 occ -2.780678e+00 -7.566672e+01 > Energy of MO: 3 occ -2.776282e+00 -7.554709e+01 > Energy of MO: 4 occ -2.554023e+00 -6.949907e+01 > Energy of MO: 5 occ -2.288060e+00 -6.226178e+01 > Energy of MO: 6 occ -2.281427e+00 -6.208128e+01 > Energy of MO: 7 unocc -2.083525e+00 -5.669604e+01 > Energy of MO: 8 unocc -1.990291e+00 -5.415900e+01 > Energy of MO: 9 unocc -1.989444e+00 -5.413595e+01 > Energy of MO: 10 unocc -1.814601e+00 -4.937820e+01 > Energy of MO: 11 unocc -1.658915e+00 -4.514173e+01 > Energy of MO: 12 unocc -1.640654e+00 -4.464482e+01 > Energy of MO: 13 unocc -1.630568e+00 -4.437037e+01 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): 1.244464e+01 3.386385e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.653413e+01 7.220363e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.879276e-02 -1.041198e-02 -1.384614e-02 3.360280e-02 -7.318391e-02 -2.646461e-02 -3.519339e-02 8.540981e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425870e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797415e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 1.396949e-01 3.801322e+00 9.662880e-01 (6 -> 7) > Excitation energies: 2 1.472068e-01 4.005734e+00 2.908577e-02 (6 -> 7) > Excitation energies: 3 2.631601e-01 7.161007e+00 9.965599e-01 (6 -> 9) > Excitation energies: 4 2.656114e-01 7.227713e+00 9.384972e-01 (6 -> 8) > Excitation energies: 5 2.706538e-01 7.364923e+00 1.925243e-02 (6 -> 8) > Excitation energies: 6 2.736608e-01 7.446748e+00 9.598234e-01 (6 -> 10) > Excitation energies: 7 2.741160e-01 7.459134e+00 3.388160e-01 (6 -> 8) > Excitation energies: 8 2.823073e-01 7.682034e+00 2.256988e-01 (5 -> 7) > Excitation energies: 9 4.156471e-01 1.131042e+01 9.791972e-01 (6 -> 11) > Excitation energies: 10 4.247050e-01 1.155690e+01 -1.064373e-01 (5 -> 7) > Excitation energies: 11 4.415640e-01 1.201566e+01 -5.919328e-02 (6 -> 12) > Excitation energies: 12 4.428806e-01 1.205149e+01 7.568406e-01 (6 -> 13) > Excitation energies: 13 4.504209e-01 1.225667e+01 7.111053e-01 (6 -> 12) > Excitation energies: 14 4.507715e-01 1.226621e+01 7.489146e-01 (5 -> 12) > Excitation energies: 15 5.460626e-01 1.485924e+01 1.076428e-02 (5 -> 13) > Excitation energies: 16 5.462067e-01 1.486316e+01 9.614008e-01 (4 -> 8) > Excitation energies: 17 5.842614e-01 1.589869e+01 4.287731e-01 (5 -> 13) > Excitation energies: 18 6.194435e-01 1.685605e+01 -6.307816e-01 (4 -> 10) > Excitation energies: 19 6.918079e-01 1.882520e+01 1.496256e-02 (6 -> 11) > Excitation energies: 20 6.961899e-01 1.894444e+01 1.499521e-02 (5 -> 11) > Excitation energies: 21 7.819861e-01 2.127909e+01 9.829040e-01 (4 -> 12) > Excitation energies: 22 7.853845e-01 2.137157e+01 9.447402e-03 (4 -> 11) > Excitation energies: 23 7.862008e-01 2.139378e+01 7.657304e-03 (6 -> 9) > Excitation energies: 24 7.897728e-01 2.149098e+01 1.441111e-01 (4 -> 13) > Excitation energies: 25 7.898870e-01 2.149409e+01 9.463389e-01 (4 -> 13) > Excitation energies: 26 7.906019e-01 2.151355e+01 1.326470e-01 (4 -> 13) > Excitation energies: 27 8.094053e-01 2.202522e+01 -5.978659e-02 (4 -> 10) > Excitation energies: 28 9.095259e-01 2.474966e+01 2.463818e-02 (4 -> 8) > Excitation energies: 29 9.098325e-01 2.475800e+01 5.071798e-02 (4 -> 11) > Excitation energies: 30 9.231459e-01 2.512028e+01 7.028001e-01 (4 -> 11) > Excitation energies: 31 9.582539e-01 2.607562e+01 9.987408e-01 (3 -> 10) > Excitation energies: 32 9.631607e-01 2.620915e+01 9.928376e-01 (2 -> 10) > Excitation energies: 33 1.113711e+00 3.030586e+01 9.987976e-01 (3 -> 11) > Excitation energies: 34 1.117642e+00 3.041282e+01 9.810260e-01 (2 -> 11) > Excitation energies: 35 1.125437e+00 3.062495e+01 8.339233e-01 (3 -> 12) > Excitation energies: 36 1.136015e+00 3.091278e+01 9.574785e-01 (2 -> 12) > Excitation energies: 37 1.140870e+00 3.104490e+01 7.601703e-01 (3 -> 13) > Excitation energies: 38 1.143452e+00 3.111515e+01 7.325880e-01 (2 -> 13) > Excitation energies: 39 1.179523e+00 3.209671e+01 3.905616e-01 (1 -> 10) > Excitation energies: 40 1.209773e+00 3.291986e+01 1.557518e-01 (4 -> 12) > Excitation energies: 41 1.217677e+00 3.313494e+01 -2.915501e-01 (1 -> 11) > Excitation energies: 42 1.231050e+00 3.349884e+01 -5.358800e-01 (1 -> 11) > Excitation energies: 43 1.301056e+00 3.540382e+01 9.974396e-01 (0 -> 7) > Excitation energies: 44 1.396783e+00 3.800870e+01 9.992788e-01 (0 -> 8) > Excitation energies: 45 1.397405e+00 3.802562e+01 9.992324e-01 (0 -> 9) > Excitation energies: 46 1.593707e+00 4.336733e+01 9.746501e-01 (0 -> 10) > Excitation energies: 47 1.711789e+00 4.658052e+01 9.913852e-01 (0 -> 11) > Excitation energies: 48 1.725180e+00 4.694491e+01 9.954871e-01 (0 -> 12) > Excitation energies: 49 1.735226e+00 4.721827e+01 9.950320e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 > Total dipole moment: 1 8.227895e+00 -1.843362e-01 9.740085e-03 8.229966e+00 2.091323e+01 -4.685360e-01 2.475683e-02 2.091849e+01 > Total dipole moment: 2 6.921920e+00 -1.577710e-01 1.150310e-03 6.923718e+00 1.759377e+01 -4.010139e-01 2.923797e-03 1.759834e+01 > Total dipole moment: 3 8.144123e+00 -1.732428e-01 6.510304e-03 8.145968e+00 2.070030e+01 -4.403395e-01 1.654755e-02 2.070499e+01 > Total dipole moment: 4 8.008678e+00 -1.822000e-01 7.896321e-03 8.010755e+00 2.035603e+01 -4.631064e-01 2.007045e-02 2.036131e+01 > Total dipole moment: 5 6.921500e+00 -1.577611e-01 1.146701e-03 6.923298e+00 1.759270e+01 -4.009887e-01 2.914624e-03 1.759727e+01 > Total dipole moment: 6 7.240364e+00 -1.749110e-01 1.758239e-03 7.242477e+00 1.840317e+01 -4.445796e-01 4.469000e-03 1.840854e+01 > Total dipole moment: 7 7.063681e+00 -1.612278e-01 2.020615e-03 7.065521e+00 1.795409e+01 -4.098004e-01 5.135893e-03 1.795877e+01 > Total dipole moment: 8 6.992605e+00 -1.585713e-01 1.251113e-03 6.994403e+00 1.777343e+01 -4.030480e-01 3.180012e-03 1.777800e+01 > Total dipole moment: 9 7.278620e+00 -2.794601e-01 -3.554431e-02 7.284069e+00 1.850041e+01 -7.103169e-01 -9.034465e-02 1.851426e+01 > Total dipole moment: 10 6.938594e+00 -1.600403e-01 1.065178e-03 6.940440e+00 1.763615e+01 -4.067820e-01 2.707412e-03 1.764084e+01 > Total dipole moment: 11 6.922857e+00 -1.588041e-01 1.160239e-03 6.924679e+00 1.759615e+01 -4.036398e-01 2.949033e-03 1.760078e+01 > Total dipole moment: 12 7.074172e+00 5.773823e-02 2.660604e-02 7.074458e+00 1.798076e+01 1.467560e-01 6.762582e-02 1.798148e+01 > Total dipole moment: 13 7.038257e+00 -3.316199e-01 8.523650e-04 7.046065e+00 1.788947e+01 -8.428938e-01 2.166496e-03 1.790931e+01 > Total dipole moment: 14 7.144173e+00 -2.083804e-01 1.298217e-02 7.147223e+00 1.815868e+01 -5.296504e-01 3.299738e-02 1.816643e+01 > Total dipole moment: 15 6.920790e+00 -1.577278e-01 1.146503e-03 6.922588e+00 1.759090e+01 -4.009042e-01 2.914120e-03 1.759547e+01 > Total dipole moment: 16 7.972758e+00 -1.906482e-01 3.920028e-04 7.975037e+00 2.026473e+01 -4.845795e-01 9.963719e-04 2.027053e+01 > Total dipole moment: 17 7.001081e+00 -1.388165e-01 7.285694e-03 7.002461e+00 1.779498e+01 -3.528365e-01 1.851839e-02 1.779848e+01 > Total dipole moment: 18 7.090346e+00 -1.495236e-01 4.774320e-03 7.091924e+00 1.802187e+01 -3.800512e-01 1.213511e-02 1.802588e+01 > Total dipole moment: 19 6.921045e+00 -1.577794e-01 1.134310e-03 6.922843e+00 1.759154e+01 -4.010354e-01 2.883129e-03 1.759612e+01 > Total dipole moment: 20 6.921046e+00 -1.577734e-01 1.131775e-03 6.922844e+00 1.759155e+01 -4.010200e-01 2.876685e-03 1.759612e+01 > Total dipole moment: 21 7.026959e+00 -5.152289e-01 -1.071896e-02 7.045830e+00 1.786075e+01 -1.309582e+00 -2.724489e-02 1.790872e+01 > Total dipole moment: 22 6.920843e+00 -1.577471e-01 1.140366e-03 6.922640e+00 1.759103e+01 -4.009531e-01 2.898522e-03 1.759560e+01 > Total dipole moment: 23 6.920826e+00 -1.577527e-01 1.142818e-03 6.922624e+00 1.759099e+01 -4.009675e-01 2.904754e-03 1.759556e+01 > Total dipole moment: 24 6.924622e+00 -1.502176e-01 1.840237e-03 6.926251e+00 1.760064e+01 -3.818152e-01 4.677417e-03 1.760478e+01 > Total dipole moment: 25 7.082640e+00 1.682375e-01 3.168946e-02 7.084709e+00 1.800228e+01 4.276171e-01 8.054658e-02 1.800754e+01 > Total dipole moment: 26 6.923882e+00 -1.512792e-01 1.763607e-03 6.925535e+00 1.759876e+01 -3.845135e-01 4.482644e-03 1.760296e+01 > Total dipole moment: 27 6.924537e+00 -1.579143e-01 1.084792e-03 6.926337e+00 1.760042e+01 -4.013782e-01 2.757268e-03 1.760500e+01 > Total dipole moment: 28 6.921619e+00 -1.578994e-01 1.121897e-03 6.923420e+00 1.759300e+01 -4.013404e-01 2.851578e-03 1.759758e+01 > Total dipole moment: 29 6.922355e+00 -1.581366e-01 1.027325e-03 6.924161e+00 1.759487e+01 -4.019434e-01 2.611199e-03 1.759946e+01 > Total dipole moment: 30 7.081647e+00 -2.142411e-01 -1.950070e-02 7.084914e+00 1.799976e+01 -5.445466e-01 -4.956586e-02 1.800806e+01 > Total dipole moment: 31 6.213390e+00 -1.513266e-01 -4.853972e-03 6.215234e+00 1.579286e+01 -3.846339e-01 -1.233757e-02 1.579755e+01 > Total dipole moment: 32 6.223045e+00 -1.468966e-01 -4.099514e-03 6.224780e+00 1.581741e+01 -3.733740e-01 -1.041993e-02 1.582182e+01 > Total dipole moment: 33 6.307672e+00 -2.614656e-01 -4.390977e-02 6.313242e+00 1.603251e+01 -6.645795e-01 -1.116075e-01 1.604666e+01 > Total dipole moment: 34 6.320667e+00 -2.572493e-01 -4.168170e-02 6.326038e+00 1.606554e+01 -6.538626e-01 -1.059443e-01 1.607919e+01 > Total dipole moment: 35 6.307697e+00 -3.752448e-01 -4.837016e-03 6.318851e+00 1.603257e+01 -9.537774e-01 -1.229447e-02 1.606092e+01 > Total dipole moment: 36 6.165562e+00 -4.807259e-01 -7.492140e-03 6.184279e+00 1.567130e+01 -1.221884e+00 -1.904313e-02 1.571887e+01 > Total dipole moment: 37 6.239316e+00 1.253994e-01 3.103679e-02 6.240653e+00 1.585876e+01 3.187334e-01 7.888767e-02 1.586216e+01 > Total dipole moment: 38 6.236065e+00 1.982804e-01 3.611894e-02 6.239321e+00 1.585050e+01 5.039787e-01 9.180521e-02 1.585878e+01 > Total dipole moment: 39 6.799744e+00 -1.508123e-01 -8.907841e-04 6.801416e+00 1.728323e+01 -3.833268e-01 -2.264148e-03 1.728748e+01 > Total dipole moment: 40 6.918466e+00 -1.680463e-01 3.520248e-04 6.920506e+00 1.758499e+01 -4.271311e-01 8.947580e-04 1.759018e+01 > Total dipole moment: 41 6.879739e+00 -1.611694e-01 -2.024757e-03 6.881627e+00 1.748655e+01 -4.096518e-01 -5.146421e-03 1.749135e+01 > Total dipole moment: 42 6.647866e+00 -1.277024e-01 -6.959122e-03 6.649096e+00 1.689719e+01 -3.245873e-01 -1.768833e-02 1.690032e+01 > Total dipole moment: 43 7.506968e+00 -1.685278e-01 3.292465e-03 7.508860e+00 1.908081e+01 -4.283550e-01 8.368613e-03 1.908562e+01 > Total dipole moment: 44 7.342747e+00 -1.674627e-01 1.913377e-03 7.344657e+00 1.866341e+01 -4.256478e-01 4.863321e-03 1.866826e+01 > Total dipole moment: 45 7.340098e+00 -1.552929e-01 -3.477771e-04 7.341740e+00 1.865667e+01 -3.947153e-01 -8.839613e-04 1.866085e+01 > Total dipole moment: 46 6.398497e+00 -1.565486e-01 -5.199551e-03 6.400414e+00 1.626336e+01 -3.979070e-01 -1.321594e-02 1.626823e+01 > Total dipole moment: 47 6.462916e+00 -2.635793e-01 -4.358120e-02 6.468436e+00 1.642710e+01 -6.699520e-01 -1.107724e-01 1.644113e+01 > Total dipole moment: 48 6.315201e+00 -5.009140e-01 -9.261115e-03 6.335043e+00 1.605164e+01 -1.273197e+00 -2.353941e-02 1.610208e+01 > Total dipole moment: 49 6.377511e+00 2.369793e-01 3.861796e-02 6.382029e+00 1.621002e+01 6.023413e-01 9.815707e-02 1.622150e+01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 > Electronic dipole moment: 1 8.256688e+00 -1.739242e-01 2.358623e-02 8.258553e+00 2.098641e+01 -4.420714e-01 5.995022e-02 2.099115e+01 > Electronic dipole moment: 2 6.950713e+00 -1.473590e-01 1.499645e-02 6.952291e+00 1.766695e+01 -3.745493e-01 3.811719e-02 1.767097e+01 > Electronic dipole moment: 3 8.172916e+00 -1.628309e-01 2.035645e-02 8.174563e+00 2.077348e+01 -4.138749e-01 5.174094e-02 2.077767e+01 > Electronic dipole moment: 4 8.037471e+00 -1.717881e-01 2.174246e-02 8.039336e+00 2.042922e+01 -4.366418e-01 5.526384e-02 2.043396e+01 > Electronic dipole moment: 5 6.950293e+00 -1.473491e-01 1.499284e-02 6.951871e+00 1.766589e+01 -3.745241e-01 3.810802e-02 1.766990e+01 > Electronic dipole moment: 6 7.269157e+00 -1.644991e-01 1.560438e-02 7.271034e+00 1.847636e+01 -4.181150e-01 3.966239e-02 1.848113e+01 > Electronic dipole moment: 7 7.092473e+00 -1.508159e-01 1.586676e-02 7.094094e+00 1.802727e+01 -3.833358e-01 4.032928e-02 1.803139e+01 > Electronic dipole moment: 8 7.021397e+00 -1.481593e-01 1.509726e-02 7.022977e+00 1.784662e+01 -3.765834e-01 3.837340e-02 1.785063e+01 > Electronic dipole moment: 9 7.307412e+00 -2.690481e-01 -2.169817e-02 7.312396e+00 1.857359e+01 -6.838523e-01 -5.515126e-02 1.858626e+01 > Electronic dipole moment: 10 6.967387e+00 -1.496283e-01 1.491132e-02 6.969010e+00 1.770934e+01 -3.803174e-01 3.790080e-02 1.771346e+01 > Electronic dipole moment: 11 6.951650e+00 -1.483921e-01 1.500638e-02 6.953250e+00 1.766934e+01 -3.771752e-01 3.814242e-02 1.767340e+01 > Electronic dipole moment: 12 7.102965e+00 6.815021e-02 4.045218e-02 7.103407e+00 1.805394e+01 1.732206e-01 1.028192e-01 1.805506e+01 > Electronic dipole moment: 13 7.067050e+00 -3.212079e-01 1.469851e-02 7.074361e+00 1.796265e+01 -8.164292e-01 3.735989e-02 1.798124e+01 > Electronic dipole moment: 14 7.172966e+00 -1.979685e-01 2.682831e-02 7.175747e+00 1.823186e+01 -5.031858e-01 6.819077e-02 1.823893e+01 > Electronic dipole moment: 15 6.949583e+00 -1.473158e-01 1.499265e-02 6.951161e+00 1.766408e+01 -3.744396e-01 3.810751e-02 1.766809e+01 > Electronic dipole moment: 16 8.001551e+00 -1.802362e-01 1.423815e-02 8.003593e+00 2.033792e+01 -4.581149e-01 3.618976e-02 2.034311e+01 > Electronic dipole moment: 17 7.029874e+00 -1.284046e-01 2.113184e-02 7.031079e+00 1.786816e+01 -3.263719e-01 5.371178e-02 1.787122e+01 > Electronic dipole moment: 18 7.119139e+00 -1.391116e-01 1.862046e-02 7.120522e+00 1.809505e+01 -3.535866e-01 4.732851e-02 1.809857e+01 > Electronic dipole moment: 19 6.949837e+00 -1.473675e-01 1.498045e-02 6.951416e+00 1.766473e+01 -3.745708e-01 3.807652e-02 1.766874e+01 > Electronic dipole moment: 20 6.949839e+00 -1.473614e-01 1.497792e-02 6.951417e+00 1.766473e+01 -3.745554e-01 3.807008e-02 1.766874e+01 > Electronic dipole moment: 21 7.055751e+00 -5.048169e-01 3.127179e-03 7.073788e+00 1.793393e+01 -1.283117e+00 7.948497e-03 1.797978e+01 > Electronic dipole moment: 22 6.949635e+00 -1.473351e-01 1.498651e-02 6.951213e+00 1.766421e+01 -3.744885e-01 3.809191e-02 1.766822e+01 > Electronic dipole moment: 23 6.949619e+00 -1.473407e-01 1.498896e-02 6.951196e+00 1.766417e+01 -3.745029e-01 3.809815e-02 1.766818e+01 > Electronic dipole moment: 24 6.953415e+00 -1.398057e-01 1.568638e-02 6.954838e+00 1.767382e+01 -3.553506e-01 3.987081e-02 1.767744e+01 > Electronic dipole moment: 25 7.111433e+00 1.786495e-01 4.553560e-02 7.113822e+00 1.807546e+01 4.540817e-01 1.157400e-01 1.808154e+01 > Electronic dipole moment: 26 6.952675e+00 -1.408672e-01 1.560975e-02 6.954119e+00 1.767194e+01 -3.580489e-01 3.967604e-02 1.767561e+01 > Electronic dipole moment: 27 6.953329e+00 -1.475023e-01 1.493094e-02 6.954910e+00 1.767360e+01 -3.749136e-01 3.795066e-02 1.767762e+01 > Electronic dipole moment: 28 6.950412e+00 -1.474875e-01 1.496804e-02 6.951993e+00 1.766619e+01 -3.748758e-01 3.804497e-02 1.767021e+01 > Electronic dipole moment: 29 6.951148e+00 -1.477247e-01 1.487347e-02 6.952733e+00 1.766806e+01 -3.754787e-01 3.780459e-02 1.767209e+01 > Electronic dipole moment: 30 7.110440e+00 -2.038291e-01 -5.654561e-03 7.113363e+00 1.807294e+01 -5.180820e-01 -1.437246e-02 1.808037e+01 > Electronic dipole moment: 31 6.242182e+00 -1.409146e-01 8.992171e-03 6.243779e+00 1.586605e+01 -3.581693e-01 2.285582e-02 1.587011e+01 > Electronic dipole moment: 32 6.251838e+00 -1.364846e-01 9.746628e-03 6.253335e+00 1.589059e+01 -3.469094e-01 2.477346e-02 1.589440e+01 > Electronic dipole moment: 33 6.336465e+00 -2.510537e-01 -3.006362e-02 6.341508e+00 1.610569e+01 -6.381149e-01 -7.641412e-02 1.611851e+01 > Electronic dipole moment: 34 6.349460e+00 -2.468373e-01 -2.783556e-02 6.354317e+00 1.613872e+01 -6.273980e-01 -7.075094e-02 1.615107e+01 > Electronic dipole moment: 35 6.336490e+00 -3.648328e-01 9.009127e-03 6.346990e+00 1.610575e+01 -9.273128e-01 2.289892e-02 1.613244e+01 > Electronic dipole moment: 36 6.194355e+00 -4.703139e-01 6.354002e-03 6.212187e+00 1.574448e+01 -1.195419e+00 1.615027e-02 1.578981e+01 > Electronic dipole moment: 37 6.268109e+00 1.358113e-01 4.488293e-02 6.269740e+00 1.593195e+01 3.451980e-01 1.140811e-01 1.593609e+01 > Electronic dipole moment: 38 6.264858e+00 2.086924e-01 4.996508e-02 6.268532e+00 1.592368e+01 5.304433e-01 1.269986e-01 1.593302e+01 > Electronic dipole moment: 39 6.828536e+00 -1.404004e-01 1.295536e-02 6.829992e+00 1.735641e+01 -3.568622e-01 3.292924e-02 1.736011e+01 > Electronic dipole moment: 40 6.947259e+00 -1.576343e-01 1.419817e-02 6.949061e+00 1.765817e+01 -4.006665e-01 3.608815e-02 1.766276e+01 > Electronic dipole moment: 41 6.908531e+00 -1.507574e-01 1.182139e-02 6.910186e+00 1.755974e+01 -3.831872e-01 3.004697e-02 1.756394e+01 > Electronic dipole moment: 42 6.676658e+00 -1.172905e-01 6.887021e-03 6.677692e+00 1.697038e+01 -2.981227e-01 1.750506e-02 1.697300e+01 > Electronic dipole moment: 43 7.535761e+00 -1.581158e-01 1.713861e-02 7.537439e+00 1.915400e+01 -4.018904e-01 4.356201e-02 1.915826e+01 > Electronic dipole moment: 44 7.371540e+00 -1.570507e-01 1.575952e-02 7.373230e+00 1.873659e+01 -3.991832e-01 4.005671e-02 1.874088e+01 > Electronic dipole moment: 45 7.368890e+00 -1.448809e-01 1.349837e-02 7.370327e+00 1.872985e+01 -3.682507e-01 3.430943e-02 1.873351e+01 > Electronic dipole moment: 46 6.427290e+00 -1.461367e-01 8.646592e-03 6.428957e+00 1.633655e+01 -3.714424e-01 2.197745e-02 1.634078e+01 > Electronic dipole moment: 47 6.491709e+00 -2.531674e-01 -2.973506e-02 6.496712e+00 1.650028e+01 -6.434874e-01 -7.557899e-02 1.651300e+01 > Electronic dipole moment: 48 6.343994e+00 -4.905020e-01 4.585027e-03 6.362930e+00 1.612483e+01 -1.246732e+00 1.165398e-02 1.617296e+01 > Electronic dipole moment: 49 6.406304e+00 2.473912e-01 5.246410e-02 6.411293e+00 1.628320e+01 6.288059e-01 1.333505e-01 1.629589e+01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 -1.104300e-03 4.032356e-04 7.420831e-03 7.513375e-03 -2.806851e-03 1.024923e-03 1.886187e-02 1.909710e-02 > Transition dipole moment: 0 -> 2 7.308731e-07 1.090743e-05 2.227647e-04 2.230328e-04 1.857694e-06 2.772392e-05 5.662115e-04 5.668928e-04 > Transition dipole moment: 0 -> 3 -3.038609e-02 -4.715548e-03 5.928471e-03 3.131609e-02 -7.723376e-02 -1.198573e-02 1.506867e-02 7.959759e-02 > Transition dipole moment: 0 -> 4 -1.356270e-01 4.615146e-03 1.878762e-03 1.357185e-01 -3.447294e-01 1.173053e-02 4.775337e-03 3.449620e-01 > Transition dipole moment: 0 -> 5 -2.171673e-03 1.956623e-04 2.937641e-04 2.200169e-03 -5.519842e-03 4.973241e-04 7.466739e-04 5.592273e-03 > Transition dipole moment: 0 -> 6 -6.733056e-03 -1.281586e-02 -1.705009e-01 1.711144e-01 -1.711373e-02 -3.257466e-02 -4.333703e-01 4.349296e-01 > Transition dipole moment: 0 -> 7 -4.723230e-02 8.434180e-03 -7.814086e-03 4.861158e-02 -1.200526e-01 2.143755e-02 -1.986143e-02 1.235583e-01 > Transition dipole moment: 0 -> 8 1.911171e-04 2.703653e-03 8.330456e-03 8.760295e-03 4.857714e-04 6.872003e-03 2.117391e-02 2.226645e-02 > Transition dipole moment: 0 -> 9 -1.129075e-02 2.294581e-02 4.639165e-01 4.646208e-01 -2.869823e-02 5.832244e-02 1.179158e+00 1.180949e+00 > Transition dipole moment: 0 -> 10 2.873001e-03 2.155400e-02 2.544819e-02 3.347297e-02 7.302441e-03 5.478482e-02 6.468286e-02 8.507981e-02 > Transition dipole moment: 0 -> 11 -1.235192e-02 -1.665930e-02 3.077273e-03 2.096597e-02 -3.139546e-02 -4.234373e-02 7.821650e-03 5.329019e-02 > Transition dipole moment: 0 -> 12 -3.710806e-03 -4.925913e-02 1.557337e-01 1.633806e-01 -9.431930e-03 -1.252042e-01 3.958357e-01 4.152721e-01 > Transition dipole moment: 0 -> 13 6.220249e-02 1.883208e-01 1.038750e-01 2.238837e-01 1.581030e-01 4.786639e-01 2.640240e-01 5.690557e-01 > Transition dipole moment: 0 -> 14 -7.256488e-03 -1.555608e-01 3.463557e-01 3.797553e-01 -1.844416e-02 -3.953962e-01 8.803484e-01 9.652418e-01 > Transition dipole moment: 0 -> 15 6.132111e-04 -1.910272e-03 -4.599911e-04 2.058339e-03 1.558627e-03 -4.855429e-03 -1.169181e-03 5.231777e-03 > Transition dipole moment: 0 -> 16 6.806224e-04 -1.728676e-03 8.035432e-02 8.037579e-02 1.729970e-03 -4.393857e-03 2.042403e-01 2.042949e-01 > Transition dipole moment: 0 -> 17 9.205990e-02 -6.626389e-03 -1.213136e-03 9.230605e-02 2.339930e-01 -1.684260e-02 -3.083486e-03 2.346186e-01 > Transition dipole moment: 0 -> 18 5.535543e-01 -1.620101e-02 1.228796e-04 5.537913e-01 1.406995e+00 -4.117887e-02 3.123288e-04 1.407597e+00 > Transition dipole moment: 0 -> 19 -4.276996e-04 -1.396978e-03 4.337180e-03 4.576636e-03 -1.087104e-03 -3.550764e-03 1.102401e-02 1.163265e-02 > Transition dipole moment: 0 -> 20 -4.576042e-03 4.834858e-03 1.027667e-03 6.735883e-03 -1.163114e-02 1.228899e-02 2.612069e-03 1.712091e-02 > Transition dipole moment: 0 -> 21 -5.430004e-03 1.601577e-02 1.752924e-01 1.761062e-01 -1.380170e-02 4.070803e-02 4.455489e-01 4.476175e-01 > Transition dipole moment: 0 -> 22 -1.967213e-03 2.279288e-03 -2.134098e-04 3.018381e-03 -5.000158e-03 5.793374e-03 -5.424337e-04 7.671961e-03 > Transition dipole moment: 0 -> 23 3.034460e-04 -3.957460e-04 8.353184e-04 9.728572e-04 7.712829e-04 -1.005886e-03 2.123168e-03 2.472757e-03 > Transition dipole moment: 0 -> 24 -1.720617e-03 2.919234e-02 -1.602526e-06 2.924300e-02 -4.373373e-03 7.419955e-02 -4.073217e-06 7.432832e-02 > Transition dipole moment: 0 -> 25 -5.936463e-03 1.886838e-01 -1.506944e-02 1.893777e-01 -1.508899e-02 4.795865e-01 -3.830269e-02 4.813502e-01 > Transition dipole moment: 0 -> 26 2.113253e-03 2.514416e-02 -4.117122e-04 2.523617e-02 5.371354e-03 6.391010e-02 -1.046468e-03 6.414396e-02 > Transition dipole moment: 0 -> 27 6.949625e-02 -4.798131e-03 7.264062e-05 6.966173e-02 1.766419e-01 -1.219563e-02 1.846341e-04 1.770625e-01 > Transition dipole moment: 0 -> 28 -7.415263e-04 -4.572614e-05 3.590678e-03 3.666731e-03 -1.884772e-03 -1.162243e-04 9.126595e-03 9.319904e-03 > Transition dipole moment: 0 -> 29 7.295746e-04 7.584687e-04 3.380568e-03 3.540592e-03 1.854394e-03 1.927836e-03 8.592548e-03 8.999290e-03 > Transition dipole moment: 0 -> 30 4.148364e-02 -1.503146e-02 4.999623e-03 4.440533e-02 1.054409e-01 -3.820616e-02 1.270778e-02 1.128671e-01 > Transition dipole moment: 0 -> 31 -8.853691e-04 6.803103e-03 -2.474594e-02 2.567932e-02 -2.250384e-03 1.729177e-02 -6.289791e-02 6.527034e-02 > Transition dipole moment: 0 -> 32 -1.727709e-02 -2.391193e-02 -7.240577e-03 3.037604e-02 -4.391398e-02 -6.077807e-02 -1.840371e-02 7.720821e-02 > Transition dipole moment: 0 -> 33 1.250884e-03 -1.090756e-02 5.395719e-02 5.506286e-02 3.179431e-03 -2.772425e-02 1.371455e-01 1.399558e-01 > Transition dipole moment: 0 -> 34 2.411139e-02 4.978214e-02 1.479295e-02 5.725777e-02 6.128505e-02 1.265336e-01 3.759993e-02 1.455348e-01 > Transition dipole moment: 0 -> 35 6.226320e-02 9.907185e-03 -8.690000e-03 6.364255e-02 1.582573e-01 2.518156e-02 -2.208778e-02 1.617633e-01 > Transition dipole moment: 0 -> 36 9.635872e-03 -1.083334e-02 3.249172e-02 3.557981e-02 2.449195e-02 -2.753560e-02 8.258574e-02 9.043489e-02 > Transition dipole moment: 0 -> 37 -2.585384e-02 3.773982e-02 2.098166e-02 5.032838e-02 -6.571392e-02 9.592509e-02 5.333006e-02 1.279220e-01 > Transition dipole moment: 0 -> 38 1.987944e-02 -3.151857e-02 1.546417e-02 4.034542e-02 5.052850e-02 -8.011223e-02 3.930601e-02 1.025478e-01 > Transition dipole moment: 0 -> 39 9.358366e-02 -2.583612e-03 3.277476e-03 9.367666e-02 2.378660e-01 -6.566888e-03 8.330514e-03 2.381024e-01 > Transition dipole moment: 0 -> 40 -2.121867e-02 2.819421e-03 2.188450e-02 3.061230e-02 -5.393250e-02 7.166254e-03 5.562486e-02 7.780871e-02 > Transition dipole moment: 0 -> 41 8.135149e-02 -2.050442e-02 -2.778422e-03 8.394174e-02 2.067749e-01 -5.211706e-02 -7.062046e-03 2.133587e-01 > Transition dipole moment: 0 -> 42 2.137909e-01 -1.906193e-02 -2.085162e-03 2.146492e-01 5.434025e-01 -4.845060e-02 -5.299955e-03 5.455839e-01 > Transition dipole moment: 0 -> 43 -4.330563e-02 2.869868e-03 9.543046e-04 4.341110e-02 -1.100719e-01 7.294479e-03 2.425601e-03 1.103400e-01 > Transition dipole moment: 0 -> 44 -1.361506e-03 3.009007e-03 7.289485e-02 7.296963e-02 -3.460604e-03 7.648135e-03 1.852803e-01 1.854703e-01 > Transition dipole moment: 0 -> 45 -9.507619e-03 8.751733e-02 3.362643e-03 8.809645e-02 -2.416596e-02 2.224469e-01 8.546989e-03 2.239189e-01 > Transition dipole moment: 0 -> 46 2.616599e-01 -2.958601e-03 1.746857e-03 2.616825e-01 6.650733e-01 -7.520016e-03 4.440068e-03 6.651307e-01 > Transition dipole moment: 0 -> 47 -5.714431e-02 -4.582469e-03 1.848198e-03 5.735754e-02 -1.452464e-01 -1.164748e-02 4.697651e-03 1.457883e-01 > Transition dipole moment: 0 -> 48 7.118090e-03 -1.533227e-03 -3.355731e-02 3.433819e-02 1.809238e-02 -3.897076e-03 -8.529420e-02 8.727899e-02 > Transition dipole moment: 0 -> 49 1.566322e-02 -3.421179e-02 2.121289e-03 3.768664e-02 3.981194e-02 -8.695771e-02 5.391781e-03 9.578990e-02 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 1.566540e-01 4.262807e+00 > Core repulsion: 2.653413e+01 7.220363e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): 1.258433e+01 3.424398e+02 > Total: 1.274098e+01 3.467026e+02 > Error: 5.667189e-03 1.542133e-01 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.815279e-03 3.773439e-02 -3.691111e-05 -9.606040e-04 1.996818e-02 -1.953252e-05 > Atom coordinates: 1 C 2.824828e+00 -2.840237e-02 3.778706e-03 1.494834e+00 -1.502988e-02 1.999605e-03 > Atom coordinates: 2 H -6.718594e-01 1.986504e+00 1.946505e-03 -3.555327e-01 1.051213e+00 1.030046e-03 > Atom coordinates: 3 H -7.054198e-01 -9.922521e-01 -1.753823e+00 -3.732921e-01 -5.250772e-01 -9.280831e-01 > Atom coordinates: 4 H -7.093199e-01 -9.931053e-01 1.719301e+00 -3.753559e-01 -5.255287e-01 9.098147e-01 > Atom coordinates: 5 H 3.509149e+00 9.929806e-01 -1.719636e+00 1.856962e+00 5.254627e-01 -9.099923e-01 > Atom coordinates: 6 H 3.467431e+00 1.000634e+00 1.737379e+00 1.834885e+00 5.295125e-01 9.193812e-01 > Atom coordinates: 7 H 3.524817e+00 -1.986379e+00 -2.453161e-05 1.865253e+00 -1.051146e+00 -1.298157e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965637e-04 7.459748e-01 2.121223e-03 5.273588e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -1.153852e-01 -3.787500e-03 -2.333301e-03 -9.614323e+00 -3.155884e-01 -1.944193e-01 > Atom momenta: 1 C 1.243207e-01 -3.599050e-03 -4.525439e-05 1.035886e+01 -2.998861e-01 -3.770763e-03 > Atom momenta: 2 H -5.557780e-02 1.014982e-01 3.026250e-04 -4.630948e+00 8.457208e+00 2.521583e-02 > Atom momenta: 3 H -5.216518e-02 -4.594814e-02 -8.115477e-02 -4.346595e+00 -3.828568e+00 -6.762115e+00 > Atom momenta: 4 H -5.380789e-02 -4.746327e-02 8.246903e-02 -4.483472e+00 -3.954814e+00 6.871624e+00 > Atom momenta: 5 H 5.082544e-02 5.482967e-02 -9.326914e-02 4.234963e+00 4.568610e+00 -7.771528e+00 > Atom momenta: 6 H 4.905319e-02 5.532888e-02 9.416090e-02 4.087292e+00 4.610206e+00 7.845833e+00 > Atom momenta: 7 H 5.273676e-02 -1.108588e-01 -1.300948e-04 4.394221e+00 -9.237168e+00 -1.083998e-02 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -3.383851e+00 -9.208001e+01 > Energy of MO: 1 occ -2.904180e+00 -7.902739e+01 > Energy of MO: 2 occ -2.776539e+00 -7.555409e+01 > Energy of MO: 3 occ -2.772172e+00 -7.543525e+01 > Energy of MO: 4 occ -2.550017e+00 -6.939006e+01 > Energy of MO: 5 occ -2.283772e+00 -6.214509e+01 > Energy of MO: 6 occ -2.277190e+00 -6.196600e+01 > Energy of MO: 7 unocc -2.080141e+00 -5.660397e+01 > Energy of MO: 8 unocc -1.987772e+00 -5.409047e+01 > Energy of MO: 9 unocc -1.986913e+00 -5.406708e+01 > Energy of MO: 10 unocc -1.811922e+00 -4.930531e+01 > Energy of MO: 11 unocc -1.656371e+00 -4.507252e+01 > Energy of MO: 12 unocc -1.638949e+00 -4.459842e+01 > Energy of MO: 13 unocc -1.628901e+00 -4.432500e+01 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): 1.235527e+01 3.362066e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.643511e+01 7.193417e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.942093e-02 -9.894743e-03 -1.367977e-02 3.392099e-02 -7.478056e-02 -2.514993e-02 -3.477052e-02 8.621857e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.453310e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798629e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 1.393459e-01 3.791824e+00 9.661083e-01 (6 -> 7) > Excitation energies: 2 1.467987e-01 3.994628e+00 2.892032e-02 (6 -> 7) > Excitation energies: 3 2.616485e-01 7.119874e+00 9.965972e-01 (6 -> 9) > Excitation energies: 4 2.640593e-01 7.185478e+00 9.391193e-01 (6 -> 8) > Excitation energies: 5 2.690621e-01 7.321611e+00 1.931969e-02 (6 -> 8) > Excitation energies: 6 2.722513e-01 7.408395e+00 9.556989e-01 (6 -> 10) > Excitation energies: 7 2.724900e-01 7.414890e+00 3.353132e-01 (6 -> 8) > Excitation energies: 8 2.808395e-01 7.642093e+00 2.262403e-01 (5 -> 7) > Excitation energies: 9 4.140103e-01 1.126588e+01 9.787631e-01 (6 -> 11) > Excitation energies: 10 4.230125e-01 1.151085e+01 -1.068907e-01 (5 -> 7) > Excitation energies: 11 4.406043e-01 1.198955e+01 7.478497e-01 (6 -> 13) > Excitation energies: 12 4.410347e-01 1.200126e+01 1.106454e-01 (6 -> 13) > Excitation energies: 13 4.481589e-01 1.219512e+01 7.095031e-01 (6 -> 12) > Excitation energies: 14 4.484975e-01 1.220434e+01 7.472070e-01 (5 -> 12) > Excitation energies: 15 5.446132e-01 1.481980e+01 1.092701e-02 (5 -> 13) > Excitation energies: 16 5.447448e-01 1.482338e+01 9.555613e-01 (4 -> 8) > Excitation energies: 17 5.818007e-01 1.583173e+01 4.304512e-01 (5 -> 13) > Excitation energies: 18 6.180689e-01 1.681865e+01 -6.322524e-01 (4 -> 10) > Excitation energies: 19 6.910987e-01 1.880590e+01 1.485229e-02 (6 -> 11) > Excitation energies: 20 6.954518e-01 1.892436e+01 1.487385e-02 (5 -> 11) > Excitation energies: 21 7.792055e-01 2.120343e+01 9.825896e-01 (4 -> 12) > Excitation energies: 22 7.838013e-01 2.132849e+01 1.017145e-02 (4 -> 11) > Excitation energies: 23 7.846307e-01 2.135106e+01 7.580305e-03 (6 -> 9) > Excitation energies: 24 7.870640e-01 2.141727e+01 9.639544e-01 (4 -> 13) > Excitation energies: 25 7.881635e-01 2.144719e+01 -1.532071e-02 (4 -> 13) > Excitation energies: 26 7.889944e-01 2.146980e+01 5.000149e-02 (4 -> 13) > Excitation energies: 27 8.080111e-01 2.198728e+01 -5.983680e-02 (4 -> 10) > Excitation energies: 28 9.071261e-01 2.468435e+01 2.474101e-02 (4 -> 8) > Excitation energies: 29 9.074499e-01 2.469317e+01 4.908794e-02 (4 -> 11) > Excitation energies: 30 9.213711e-01 2.507198e+01 7.011120e-01 (4 -> 11) > Excitation energies: 31 9.568531e-01 2.603751e+01 9.987546e-01 (3 -> 10) > Excitation energies: 32 9.617216e-01 2.616999e+01 9.930031e-01 (2 -> 10) > Excitation energies: 33 1.112175e+00 3.026405e+01 9.988106e-01 (3 -> 11) > Excitation energies: 34 1.116042e+00 3.036929e+01 9.774356e-01 (2 -> 11) > Excitation energies: 35 1.123126e+00 3.056206e+01 8.327802e-01 (3 -> 12) > Excitation energies: 36 1.133622e+00 3.084767e+01 9.582938e-01 (2 -> 12) > Excitation energies: 37 1.138474e+00 3.097970e+01 7.608218e-01 (3 -> 13) > Excitation energies: 38 1.141031e+00 3.104927e+01 7.332030e-01 (2 -> 13) > Excitation energies: 39 1.177800e+00 3.204981e+01 3.918078e-01 (1 -> 10) > Excitation energies: 40 1.206886e+00 3.284131e+01 1.563479e-01 (4 -> 12) > Excitation energies: 41 1.214690e+00 3.305367e+01 -3.023736e-01 (1 -> 11) > Excitation energies: 42 1.227470e+00 3.340143e+01 -5.299201e-01 (1 -> 11) > Excitation energies: 43 1.296892e+00 3.529050e+01 9.974382e-01 (0 -> 7) > Excitation energies: 44 1.391705e+00 3.787052e+01 9.993165e-01 (0 -> 8) > Excitation energies: 45 1.392341e+00 3.788783e+01 9.992704e-01 (0 -> 9) > Excitation energies: 46 1.588708e+00 4.323128e+01 9.748334e-01 (0 -> 10) > Excitation energies: 47 1.706583e+00 4.643887e+01 9.915369e-01 (0 -> 11) > Excitation energies: 48 1.719353e+00 4.678634e+01 9.954429e-01 (0 -> 12) > Excitation energies: 49 1.729365e+00 4.705880e+01 9.949925e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 > Total dipole moment: 1 8.237428e+00 -1.837578e-01 9.927655e-03 8.239484e+00 2.093746e+01 -4.670659e-01 2.523359e-02 2.094268e+01 > Total dipole moment: 2 6.934678e+00 -1.573134e-01 1.360458e-03 6.936462e+00 1.762620e+01 -3.998508e-01 3.457941e-03 1.763073e+01 > Total dipole moment: 3 8.156728e+00 -1.728703e-01 6.710129e-03 8.158562e+00 2.073234e+01 -4.393926e-01 1.705545e-02 2.073700e+01 > Total dipole moment: 4 8.022678e+00 -1.817438e-01 8.100167e-03 8.024741e+00 2.039162e+01 -4.619466e-01 2.058858e-02 2.039686e+01 > Total dipole moment: 5 6.934277e+00 -1.573039e-01 1.356964e-03 6.936061e+00 1.762518e+01 -3.998268e-01 3.449060e-03 1.762971e+01 > Total dipole moment: 6 7.244878e+00 -1.743692e-01 1.855801e-03 7.246976e+00 1.841465e+01 -4.432025e-01 4.716976e-03 1.841998e+01 > Total dipole moment: 7 7.076137e+00 -1.608345e-01 2.215474e-03 7.077965e+00 1.798575e+01 -4.088006e-01 5.631175e-03 1.799040e+01 > Total dipole moment: 8 7.005539e+00 -1.581131e-01 1.461279e-03 7.007323e+00 1.780631e+01 -4.018834e-01 3.714201e-03 1.781084e+01 > Total dipole moment: 9 7.285820e+00 -2.825737e-01 -3.796408e-02 7.291396e+00 1.851871e+01 -7.182310e-01 -9.649509e-02 1.853288e+01 > Total dipole moment: 10 6.951456e+00 -1.596961e-01 1.285260e-03 6.953291e+00 1.766884e+01 -4.059070e-01 3.266805e-03 1.767351e+01 > Total dipole moment: 11 7.078944e+00 5.761693e-02 2.610786e-02 7.079227e+00 1.799288e+01 1.464477e-01 6.635957e-02 1.799360e+01 > Total dipole moment: 12 6.938613e+00 -1.537526e-01 1.890524e-03 6.940317e+00 1.763620e+01 -3.908003e-01 4.805233e-03 1.764053e+01 > Total dipole moment: 13 7.046468e+00 -3.321068e-01 2.665573e-03 7.054290e+00 1.791034e+01 -8.441316e-01 6.775212e-03 1.793022e+01 > Total dipole moment: 14 7.149104e+00 -2.056693e-01 1.496920e-02 7.152077e+00 1.817121e+01 -5.227594e-01 3.804791e-02 1.817877e+01 > Total dipole moment: 15 6.933564e+00 -1.572696e-01 1.357083e-03 6.935348e+00 1.762337e+01 -3.997395e-01 3.449362e-03 1.762790e+01 > Total dipole moment: 16 7.977380e+00 -1.898734e-01 6.098310e-04 7.979639e+00 2.027648e+01 -4.826102e-01 1.550036e-03 2.028222e+01 > Total dipole moment: 17 7.011949e+00 -1.373932e-01 7.920681e-03 7.013300e+00 1.782260e+01 -3.492187e-01 2.013237e-02 1.782603e+01 > Total dipole moment: 18 7.099125e+00 -1.485975e-01 5.291811e-03 7.100682e+00 1.804418e+01 -3.776973e-01 1.345044e-02 1.804814e+01 > Total dipole moment: 19 6.933809e+00 -1.573224e-01 1.343999e-03 6.935593e+00 1.762399e+01 -3.998737e-01 3.416105e-03 1.762852e+01 > Total dipole moment: 20 6.933810e+00 -1.573162e-01 1.341562e-03 6.935595e+00 1.762399e+01 -3.998580e-01 3.409911e-03 1.762853e+01 > Total dipole moment: 21 7.037212e+00 -5.189102e-01 -7.583564e-03 7.056322e+00 1.788681e+01 -1.318938e+00 -1.927550e-02 1.793539e+01 > Total dipole moment: 22 6.933627e+00 -1.572723e-01 1.351532e-03 6.935410e+00 1.762353e+01 -3.997465e-01 3.435253e-03 1.762806e+01 > Total dipole moment: 23 6.933597e+00 -1.572920e-01 1.353285e-03 6.935381e+00 1.762345e+01 -3.997965e-01 3.439708e-03 1.762798e+01 > Total dipole moment: 24 7.099436e+00 1.886909e-01 3.267556e-02 7.102019e+00 1.804497e+01 4.796045e-01 8.305300e-02 1.805153e+01 > Total dipole moment: 25 6.933629e+00 -1.572241e-01 1.360719e-03 6.935412e+00 1.762353e+01 -3.996240e-01 3.458603e-03 1.762806e+01 > Total dipole moment: 26 6.934013e+00 -1.563534e-01 1.442050e-03 6.935775e+00 1.762451e+01 -3.974107e-01 3.665327e-03 1.762899e+01 > Total dipole moment: 27 6.937257e+00 -1.574642e-01 1.293738e-03 6.939044e+00 1.763275e+01 -4.002341e-01 3.288354e-03 1.763730e+01 > Total dipole moment: 28 6.934374e+00 -1.574373e-01 1.334881e-03 6.936161e+00 1.762542e+01 -4.001658e-01 3.392929e-03 1.762997e+01 > Total dipole moment: 29 6.935078e+00 -1.576650e-01 1.239044e-03 6.936870e+00 1.762721e+01 -4.007445e-01 3.149337e-03 1.763177e+01 > Total dipole moment: 30 7.093084e+00 -2.147011e-01 -2.036093e-02 7.096362e+00 1.802883e+01 -5.457160e-01 -5.175234e-02 1.803716e+01 > Total dipole moment: 31 6.217452e+00 -1.508203e-01 -4.727440e-03 6.219283e+00 1.580319e+01 -3.833471e-01 -1.201596e-02 1.580784e+01 > Total dipole moment: 32 6.226937e+00 -1.464224e-01 -3.984579e-03 6.228659e+00 1.582730e+01 -3.721688e-01 -1.012779e-02 1.583168e+01 > Total dipole moment: 33 6.313675e+00 -2.647669e-01 -4.649733e-02 6.319395e+00 1.604776e+01 -6.729705e-01 -1.181845e-01 1.606230e+01 > Total dipole moment: 34 6.328333e+00 -2.610817e-01 -4.384757e-02 6.333868e+00 1.608502e+01 -6.636035e-01 -1.114494e-01 1.609909e+01 > Total dipole moment: 35 6.310756e+00 -3.775290e-01 -2.872010e-03 6.322039e+00 1.604035e+01 -9.595831e-01 -7.299922e-03 1.606902e+01 > Total dipole moment: 36 6.169030e+00 -4.846918e-01 -4.321940e-03 6.188043e+00 1.568011e+01 -1.231964e+00 -1.098528e-02 1.572844e+01 > Total dipole moment: 37 6.242910e+00 1.338075e-01 3.155716e-02 6.244424e+00 1.586790e+01 3.401048e-01 8.021032e-02 1.587175e+01 > Total dipole moment: 38 6.239604e+00 2.069226e-01 3.628025e-02 6.243140e+00 1.585950e+01 5.259449e-01 9.221521e-02 1.586848e+01 > Total dipole moment: 39 6.811871e+00 -1.509971e-01 -9.459148e-04 6.813544e+00 1.731405e+01 -3.837964e-01 -2.404276e-03 1.731830e+01 > Total dipole moment: 40 6.930720e+00 -1.678919e-01 5.650630e-04 6.932753e+00 1.761614e+01 -4.267386e-01 1.436247e-03 1.762130e+01 > Total dipole moment: 41 6.887069e+00 -1.617637e-01 -2.332435e-03 6.888969e+00 1.750519e+01 -4.111624e-01 -5.928459e-03 1.751002e+01 > Total dipole moment: 42 6.650054e+00 -1.202773e-01 -6.651851e-03 6.651145e+00 1.690275e+01 -3.057145e-01 -1.690732e-02 1.690553e+01 > Total dipole moment: 43 7.515696e+00 -1.679612e-01 3.474661e-03 7.517573e+00 1.910300e+01 -4.269148e-01 8.831710e-03 1.910777e+01 > Total dipole moment: 44 7.354136e+00 -1.669695e-01 2.109410e-03 7.356032e+00 1.869235e+01 -4.243941e-01 5.361588e-03 1.869717e+01 > Total dipole moment: 45 7.351452e+00 -1.549165e-01 -1.456138e-04 7.353084e+00 1.868553e+01 -3.937586e-01 -3.701135e-04 1.868968e+01 > Total dipole moment: 46 6.402741e+00 -1.560417e-01 -5.077105e-03 6.404644e+00 1.627415e+01 -3.966184e-01 -1.290472e-02 1.627898e+01 > Total dipole moment: 47 6.469058e+00 -2.668711e-01 -4.614210e-02 6.474725e+00 1.644271e+01 -6.783187e-01 -1.172815e-01 1.645711e+01 > Total dipole moment: 48 6.318908e+00 -5.047556e-01 -6.006655e-03 6.339039e+00 1.606107e+01 -1.282961e+00 -1.526740e-02 1.611223e+01 > Total dipole moment: 49 6.381208e+00 2.462386e-01 3.860461e-02 6.386074e+00 1.621942e+01 6.258762e-01 9.812316e-02 1.623178e+01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 > Electronic dipole moment: 1 8.266849e+00 -1.738631e-01 2.360743e-02 8.268711e+00 2.101224e+01 -4.419160e-01 6.000411e-02 2.101697e+01 > Electronic dipole moment: 2 6.964099e+00 -1.474187e-01 1.504023e-02 6.965675e+00 1.770098e+01 -3.747009e-01 3.822846e-02 1.770498e+01 > Electronic dipole moment: 3 8.186149e+00 -1.629756e-01 2.038990e-02 8.187796e+00 2.080712e+01 -4.142427e-01 5.182597e-02 2.081131e+01 > Electronic dipole moment: 4 8.052099e+00 -1.718490e-01 2.177994e-02 8.053962e+00 2.046640e+01 -4.367967e-01 5.535909e-02 2.047113e+01 > Electronic dipole moment: 5 6.963698e+00 -1.474092e-01 1.503674e-02 6.965274e+00 1.769996e+01 -3.746769e-01 3.821958e-02 1.770396e+01 > Electronic dipole moment: 6 7.274299e+00 -1.644745e-01 1.553557e-02 7.276175e+00 1.848943e+01 -4.180526e-01 3.948749e-02 1.849419e+01 > Electronic dipole moment: 7 7.105558e+00 -1.509398e-01 1.589525e-02 7.107179e+00 1.806053e+01 -3.836507e-01 4.040169e-02 1.806465e+01 > Electronic dipole moment: 8 7.034960e+00 -1.482183e-01 1.514105e-02 7.036538e+00 1.788109e+01 -3.767335e-01 3.848472e-02 1.788510e+01 > Electronic dipole moment: 9 7.315241e+00 -2.726790e-01 -2.428431e-02 7.320361e+00 1.859349e+01 -6.930810e-01 -6.172457e-02 1.860651e+01 > Electronic dipole moment: 10 6.980877e+00 -1.498013e-01 1.496503e-02 6.982500e+00 1.774362e+01 -3.807571e-01 3.803732e-02 1.774775e+01 > Electronic dipole moment: 11 7.108365e+00 6.751168e-02 3.978763e-02 7.108797e+00 1.806767e+01 1.715976e-01 1.011301e-01 1.806876e+01 > Electronic dipole moment: 12 6.968034e+00 -1.438579e-01 1.557030e-02 6.969536e+00 1.771098e+01 -3.656504e-01 3.957575e-02 1.771480e+01 > Electronic dipole moment: 13 7.075889e+00 -3.222121e-01 1.634534e-02 7.083240e+00 1.798512e+01 -8.189816e-01 4.154573e-02 1.800380e+01 > Electronic dipole moment: 14 7.178525e+00 -1.957746e-01 2.864897e-02 7.181251e+00 1.824599e+01 -4.976095e-01 7.281843e-02 1.825292e+01 > Electronic dipole moment: 15 6.962985e+00 -1.473748e-01 1.503686e-02 6.964561e+00 1.769815e+01 -3.745896e-01 3.821988e-02 1.770215e+01 > Electronic dipole moment: 16 8.006801e+00 -1.799787e-01 1.428960e-02 8.008836e+00 2.035126e+01 -4.574603e-01 3.632055e-02 2.035644e+01 > Electronic dipole moment: 17 7.041370e+00 -1.274984e-01 2.160045e-02 7.042557e+00 1.789738e+01 -3.240688e-01 5.490289e-02 1.790040e+01 > Electronic dipole moment: 18 7.128546e+00 -1.387028e-01 1.897158e-02 7.129920e+00 1.811896e+01 -3.525473e-01 4.822096e-02 1.812245e+01 > Electronic dipole moment: 19 6.963230e+00 -1.474276e-01 1.502377e-02 6.964806e+00 1.769877e+01 -3.747237e-01 3.818662e-02 1.770278e+01 > Electronic dipole moment: 20 6.963231e+00 -1.474215e-01 1.502133e-02 6.964808e+00 1.769877e+01 -3.747081e-01 3.818043e-02 1.770278e+01 > Electronic dipole moment: 21 7.066633e+00 -5.090155e-01 6.096207e-03 7.084944e+00 1.796159e+01 -1.293788e+00 1.549502e-02 1.800814e+01 > Electronic dipole moment: 22 6.963048e+00 -1.473776e-01 1.503130e-02 6.964623e+00 1.769831e+01 -3.745965e-01 3.820577e-02 1.770231e+01 > Electronic dipole moment: 23 6.963018e+00 -1.473973e-01 1.503306e-02 6.964594e+00 1.769823e+01 -3.746466e-01 3.821023e-02 1.770224e+01 > Electronic dipole moment: 24 7.128857e+00 1.985856e-01 4.635533e-02 7.131773e+00 1.811975e+01 5.047544e-01 1.178235e-01 1.812716e+01 > Electronic dipole moment: 25 6.963050e+00 -1.473294e-01 1.504049e-02 6.964625e+00 1.769831e+01 -3.744740e-01 3.822912e-02 1.770231e+01 > Electronic dipole moment: 26 6.963434e+00 -1.464586e-01 1.512182e-02 6.964990e+00 1.769929e+01 -3.722607e-01 3.843585e-02 1.770324e+01 > Electronic dipole moment: 27 6.966678e+00 -1.475694e-01 1.497351e-02 6.968257e+00 1.770753e+01 -3.750842e-01 3.805887e-02 1.771155e+01 > Electronic dipole moment: 28 6.963795e+00 -1.475426e-01 1.501465e-02 6.965374e+00 1.770021e+01 -3.750159e-01 3.816345e-02 1.770422e+01 > Electronic dipole moment: 29 6.964499e+00 -1.477703e-01 1.491882e-02 6.966083e+00 1.770200e+01 -3.755946e-01 3.791986e-02 1.770602e+01 > Electronic dipole moment: 30 7.122505e+00 -2.048064e-01 -6.681162e-03 7.125452e+00 1.810361e+01 -5.205660e-01 -1.698182e-02 1.811110e+01 > Electronic dipole moment: 31 6.246873e+00 -1.409256e-01 8.952332e-03 6.248469e+00 1.587797e+01 -3.581972e-01 2.275456e-02 1.588203e+01 > Electronic dipole moment: 32 6.256358e+00 -1.365277e-01 9.695193e-03 6.257855e+00 1.590208e+01 -3.470189e-01 2.464273e-02 1.590588e+01 > Electronic dipole moment: 33 6.343095e+00 -2.548722e-01 -3.281756e-02 6.348299e+00 1.612254e+01 -6.478206e-01 -8.341394e-02 1.613577e+01 > Electronic dipole moment: 34 6.357754e+00 -2.511869e-01 -3.016780e-02 6.362786e+00 1.615980e+01 -6.384536e-01 -7.667891e-02 1.617259e+01 > Electronic dipole moment: 35 6.340177e+00 -3.676342e-01 1.080776e-02 6.350836e+00 1.611513e+01 -9.344332e-01 2.747060e-02 1.614222e+01 > Electronic dipole moment: 36 6.198451e+00 -4.747971e-01 9.357831e-03 6.216616e+00 1.575489e+01 -1.206814e+00 2.378524e-02 1.580106e+01 > Electronic dipole moment: 37 6.272331e+00 1.437022e-01 4.523694e-02 6.274140e+00 1.594268e+01 3.652547e-01 1.149808e-01 1.594728e+01 > Electronic dipole moment: 38 6.269025e+00 2.168174e-01 4.996002e-02 6.272972e+00 1.593428e+01 5.510949e-01 1.269857e-01 1.594431e+01 > Electronic dipole moment: 39 6.841292e+00 -1.411024e-01 1.273386e-02 6.842758e+00 1.738883e+01 -3.586465e-01 3.236624e-02 1.739256e+01 > Electronic dipole moment: 40 6.960141e+00 -1.579971e-01 1.424483e-02 6.961948e+00 1.769092e+01 -4.015887e-01 3.620677e-02 1.769551e+01 > Electronic dipole moment: 41 6.916490e+00 -1.518689e-01 1.134734e-02 6.918166e+00 1.757997e+01 -3.860124e-01 2.884206e-02 1.758423e+01 > Electronic dipole moment: 42 6.679475e+00 -1.103826e-01 7.027921e-03 6.680390e+00 1.697753e+01 -2.805645e-01 1.786320e-02 1.697986e+01 > Electronic dipole moment: 43 7.545117e+00 -1.580664e-01 1.715443e-02 7.546792e+00 1.917778e+01 -4.017649e-01 4.360223e-02 1.918203e+01 > Electronic dipole moment: 44 7.383557e+00 -1.570747e-01 1.578918e-02 7.385244e+00 1.876713e+01 -3.992442e-01 4.013211e-02 1.877142e+01 > Electronic dipole moment: 45 7.380873e+00 -1.450218e-01 1.353416e-02 7.382310e+00 1.876031e+01 -3.686087e-01 3.440041e-02 1.876396e+01 > Electronic dipole moment: 46 6.432162e+00 -1.461469e-01 8.602667e-03 6.433828e+00 1.634893e+01 -3.714685e-01 2.186580e-02 1.635316e+01 > Electronic dipole moment: 47 6.498479e+00 -2.569763e-01 -3.246232e-02 6.503639e+00 1.651749e+01 -6.531688e-01 -8.251101e-02 1.653060e+01 > Electronic dipole moment: 48 6.348329e+00 -4.948609e-01 7.673117e-03 6.367592e+00 1.613585e+01 -1.257811e+00 1.950312e-02 1.618481e+01 > Electronic dipole moment: 49 6.410629e+00 2.561333e-01 5.228438e-02 6.415957e+00 1.629420e+01 6.510261e-01 1.328937e-01 1.630774e+01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 -1.126773e-03 4.202113e-04 7.720641e-03 7.813738e-03 -2.863973e-03 1.068071e-03 1.962392e-02 1.986054e-02 > Transition dipole moment: 0 -> 2 -6.636229e-07 1.138485e-05 2.305372e-04 2.308191e-04 -1.686761e-06 2.893740e-05 5.859671e-04 5.866836e-04 > Transition dipole moment: 0 -> 3 -3.027460e-02 -4.729768e-03 5.766905e-03 3.117979e-02 -7.695036e-02 -1.202187e-02 1.465801e-02 7.925112e-02 > Transition dipole moment: 0 -> 4 -1.355976e-01 4.596009e-03 1.853869e-03 1.356881e-01 -3.446548e-01 1.168189e-02 4.712066e-03 3.448849e-01 > Transition dipole moment: 0 -> 5 -2.178161e-03 1.963035e-04 2.986721e-04 2.207289e-03 -5.536334e-03 4.989539e-04 7.591490e-04 5.610371e-03 > Transition dipole moment: 0 -> 6 -4.352345e-03 -1.328081e-02 -1.709529e-01 1.715233e-01 -1.106256e-02 -3.375645e-02 -4.345191e-01 4.359687e-01 > Transition dipole moment: 0 -> 7 -4.729815e-02 7.686189e-03 -1.654624e-02 5.069488e-02 -1.202199e-01 1.953635e-02 -4.205636e-02 1.288536e-01 > Transition dipole moment: 0 -> 8 2.158245e-04 2.762175e-03 8.386735e-03 8.832526e-03 5.485712e-04 7.020750e-03 2.131696e-02 2.245005e-02 > Transition dipole moment: 0 -> 9 -1.129108e-02 2.280048e-02 4.636113e-01 4.643089e-01 -2.869907e-02 5.795305e-02 1.178383e+00 1.180156e+00 > Transition dipole moment: 0 -> 10 2.870436e-03 2.198213e-02 2.540531e-02 3.371770e-02 7.295922e-03 5.587301e-02 6.457388e-02 8.570187e-02 > Transition dipole moment: 0 -> 11 -5.494729e-03 -4.625300e-02 1.523611e-01 1.593218e-01 -1.396621e-02 -1.175634e-01 3.872633e-01 4.049557e-01 > Transition dipole moment: 0 -> 12 1.166968e-02 6.908566e-03 2.491487e-02 2.836654e-02 2.966137e-02 1.755983e-02 6.332729e-02 7.210056e-02 > Transition dipole moment: 0 -> 13 6.004305e-02 1.877401e-01 1.045470e-01 2.231179e-01 1.526142e-01 4.771878e-01 2.657320e-01 5.671092e-01 > Transition dipole moment: 0 -> 14 -7.207821e-03 -1.570652e-01 3.458545e-01 3.799168e-01 -1.832046e-02 -3.992200e-01 8.790748e-01 9.656525e-01 > Transition dipole moment: 0 -> 15 5.709715e-04 -1.905775e-03 -5.250818e-04 2.057595e-03 1.451265e-03 -4.843998e-03 -1.334625e-03 5.229886e-03 > Transition dipole moment: 0 -> 16 6.608160e-04 -1.850672e-03 7.851054e-02 7.853513e-02 1.679627e-03 -4.703939e-03 1.995539e-01 1.996164e-01 > Transition dipole moment: 0 -> 17 8.988065e-02 -6.665790e-03 -1.247937e-03 9.013613e-02 2.284539e-01 -1.694275e-02 -3.171941e-03 2.291032e-01 > Transition dipole moment: 0 -> 18 5.531418e-01 -1.616621e-02 1.189364e-04 5.533780e-01 1.405947e+00 -4.109041e-02 3.023062e-04 1.406547e+00 > Transition dipole moment: 0 -> 19 -4.187949e-04 -1.379118e-03 4.286964e-03 4.522767e-03 -1.064471e-03 -3.505369e-03 1.089638e-02 1.149573e-02 > Transition dipole moment: 0 -> 20 -4.544338e-03 4.779870e-03 1.015191e-03 6.672989e-03 -1.155056e-02 1.214922e-02 2.580359e-03 1.696105e-02 > Transition dipole moment: 0 -> 21 -5.388859e-03 1.590398e-02 1.751522e-01 1.759553e-01 -1.369712e-02 4.042388e-02 4.451926e-01 4.472339e-01 > Transition dipole moment: 0 -> 22 -2.019990e-03 2.905726e-03 -2.528718e-04 3.547894e-03 -5.134303e-03 7.385621e-03 -6.427360e-04 9.017848e-03 > Transition dipole moment: 0 -> 23 3.060598e-04 -2.557584e-04 6.671003e-04 7.772437e-04 7.779265e-04 -6.500733e-04 1.695600e-03 1.975557e-03 > Transition dipole moment: 0 -> 24 -5.930883e-03 1.922234e-01 -1.478763e-02 1.928826e-01 -1.507481e-02 4.885832e-01 -3.758641e-02 4.902587e-01 > Transition dipole moment: 0 -> 25 -7.183158e-04 -2.617005e-03 2.318942e-03 3.569619e-03 -1.825777e-03 -6.651765e-03 5.894163e-03 9.073069e-03 > Transition dipole moment: 0 -> 26 2.650871e-03 8.662368e-03 7.211495e-04 9.087563e-03 6.737844e-03 2.201755e-02 1.832979e-03 2.309829e-02 > Transition dipole moment: 0 -> 27 6.928077e-02 -4.563218e-03 7.541262e-05 6.943093e-02 1.760942e-01 -1.159855e-02 1.916798e-04 1.764759e-01 > Transition dipole moment: 0 -> 28 -6.231310e-04 -5.702291e-05 3.617391e-03 3.671112e-03 -1.583841e-03 -1.449378e-04 9.194493e-03 9.331037e-03 > Transition dipole moment: 0 -> 29 4.933180e-04 8.201523e-04 3.286876e-03 3.423386e-03 1.253890e-03 2.084620e-03 8.354408e-03 8.701380e-03 > Transition dipole moment: 0 -> 30 3.933301e-02 -1.491268e-02 4.924868e-03 4.235243e-02 9.997456e-02 -3.790427e-02 1.251777e-02 1.076492e-01 > Transition dipole moment: 0 -> 31 -8.571460e-04 6.832667e-03 -2.489312e-02 2.582804e-02 -2.178648e-03 1.736691e-02 -6.327201e-02 6.564833e-02 > Transition dipole moment: 0 -> 32 -1.694262e-02 -2.409643e-02 -7.252587e-03 3.033629e-02 -4.306386e-02 -6.124704e-02 -1.843424e-02 7.710718e-02 > Transition dipole moment: 0 -> 33 1.329945e-03 -1.062090e-02 5.365538e-02 5.471263e-02 3.380385e-03 -2.699563e-02 1.363784e-01 1.390657e-01 > Transition dipole moment: 0 -> 34 2.553124e-02 4.963463e-02 1.454244e-02 5.767949e-02 6.489395e-02 1.261587e-01 3.696319e-02 1.466067e-01 > Transition dipole moment: 0 -> 35 6.201071e-02 9.023652e-03 -9.113549e-03 6.332307e-02 1.576155e-01 2.293584e-02 -2.316433e-02 1.609512e-01 > Transition dipole moment: 0 -> 36 9.583319e-03 -1.080674e-02 3.237720e-02 3.545291e-02 2.435837e-02 -2.746799e-02 8.229466e-02 9.011233e-02 > Transition dipole moment: 0 -> 37 -2.599489e-02 3.782631e-02 2.064354e-02 5.032613e-02 -6.607243e-02 9.614492e-02 5.247064e-02 1.279163e-01 > Transition dipole moment: 0 -> 38 2.001073e-02 -3.160362e-02 1.530196e-02 4.041495e-02 5.086222e-02 -8.032840e-02 3.889372e-02 1.027246e-01 > Transition dipole moment: 0 -> 39 9.148838e-02 -2.432401e-03 3.253475e-03 9.157852e-02 2.325403e-01 -6.182547e-03 8.269510e-03 2.327694e-01 > Transition dipole moment: 0 -> 40 -2.134816e-02 2.789061e-03 2.197164e-02 3.076159e-02 -5.426161e-02 7.089087e-03 5.584634e-02 7.818818e-02 > Transition dipole moment: 0 -> 41 8.290023e-02 -2.037970e-02 -2.913205e-03 8.541819e-02 2.107114e-01 -5.180003e-02 -7.404631e-03 2.171114e-01 > Transition dipole moment: 0 -> 42 2.088017e-01 -1.936621e-02 -2.087630e-03 2.097083e-01 5.307211e-01 -4.922400e-02 -5.306227e-03 5.330254e-01 > Transition dipole moment: 0 -> 43 -4.301934e-02 2.880954e-03 9.581014e-04 4.312634e-02 -1.093443e-01 7.322656e-03 2.435251e-03 1.096162e-01 > Transition dipole moment: 0 -> 44 -1.340193e-03 2.932262e-03 7.267611e-02 7.274759e-02 -3.406432e-03 7.453067e-03 1.847243e-01 1.849060e-01 > Transition dipole moment: 0 -> 45 -9.399414e-03 8.720891e-02 3.497781e-03 8.778370e-02 -2.389093e-02 2.216630e-01 8.890475e-03 2.231240e-01 > Transition dipole moment: 0 -> 46 2.601887e-01 -2.954864e-03 1.732603e-03 2.602112e-01 6.613338e-01 -7.510516e-03 4.403839e-03 6.613912e-01 > Transition dipole moment: 0 -> 47 -5.440531e-02 -4.674246e-03 1.810128e-03 5.463573e-02 -1.382845e-01 -1.188075e-02 4.600888e-03 1.388702e-01 > Transition dipole moment: 0 -> 48 7.071528e-03 -1.442090e-03 -3.305404e-02 3.383276e-02 1.797403e-02 -3.665427e-03 -8.401500e-02 8.599431e-02 > Transition dipole moment: 0 -> 49 1.547237e-02 -3.370221e-02 2.055213e-03 3.714104e-02 3.932686e-02 -8.566248e-02 5.223831e-03 9.440313e-02 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 2.431337e-01 6.616057e+00 > Core repulsion: 2.643511e+01 7.193417e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): 1.249461e+01 3.399984e+02 > Total: 1.273775e+01 3.466145e+02 > Error: 8.905134e-03 2.423230e-01 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.836751e-03 3.770098e-02 -5.752323e-05 -1.501144e-03 1.995050e-02 -3.043998e-05 > Atom coordinates: 1 C 2.825929e+00 -2.843426e-02 3.778313e-03 1.495417e+00 -1.504676e-02 1.999397e-03 > Atom coordinates: 2 H -6.777174e-01 1.997199e+00 1.978434e-03 -3.586326e-01 1.056872e+00 1.046942e-03 > Atom coordinates: 3 H -7.109184e-01 -9.970938e-01 -1.762375e+00 -3.762018e-01 -5.276393e-01 -9.326086e-01 > Atom coordinates: 4 H -7.149916e-01 -9.981064e-01 1.727991e+00 -3.783572e-01 -5.281751e-01 9.144134e-01 > Atom coordinates: 5 H 3.514505e+00 9.987579e-01 -1.729464e+00 1.859796e+00 5.285199e-01 -9.151929e-01 > Atom coordinates: 6 H 3.472600e+00 1.006463e+00 1.747300e+00 1.837621e+00 5.325975e-01 9.246315e-01 > Atom coordinates: 7 H 3.530375e+00 -1.998059e+00 -3.823113e-05 1.868194e+00 -1.057327e+00 -2.023104e-05 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008540e-03 9.965667e-04 7.459748e-01 2.121228e-03 5.273604e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.442678e-01 -4.693126e-03 -2.901605e-03 -1.202093e+01 -3.910486e-01 -2.417725e-01 > Atom momenta: 1 C 1.555145e-01 -4.511245e-03 -5.393281e-05 1.295804e+01 -3.758936e-01 -4.493880e-03 > Atom momenta: 2 H -6.927685e-02 1.264094e-01 3.782034e-04 -5.772402e+00 1.053289e+01 3.151330e-02 > Atom momenta: 3 H -6.503415e-02 -5.723482e-02 -1.011055e-01 -5.418885e+00 -4.769016e+00 -8.424485e+00 > Atom momenta: 4 H -6.707758e-02 -5.911574e-02 1.027345e-01 -5.589151e+00 -4.925742e+00 8.560216e+00 > Atom momenta: 5 H 6.332564e-02 6.828918e-02 -1.161658e-01 5.276526e+00 5.690106e+00 -9.679361e+00 > Atom momenta: 6 H 6.111908e-02 6.891028e-02 1.172759e-01 5.092667e+00 5.741858e+00 9.771863e+00 > Atom momenta: 7 H 6.569720e-02 -1.380539e-01 -1.617822e-04 5.474133e+00 -1.150316e+01 -1.348029e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): 1.274665e+01 3.468568e+02 > Total: 1.274665e+01 3.468568e+02 < Energy of MO: 0 occ -1.391002e+00 -3.785140e+01 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 < Energy of MO: 3 occ -6.836936e-01 -1.860440e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 0 occ -3.404394e+00 -9.263901e+01 > Energy of MO: 1 occ -2.917660e+00 -7.939421e+01 > Energy of MO: 2 occ -2.787613e+00 -7.585541e+01 > Energy of MO: 3 occ -2.783169e+00 -7.573450e+01 > Energy of MO: 4 occ -2.560711e+00 -6.968106e+01 > Energy of MO: 5 occ -2.295220e+00 -6.245661e+01 > Energy of MO: 6 occ -2.288504e+00 -6.227387e+01 > Energy of MO: 7 unocc -2.089224e+00 -5.685113e+01 > Energy of MO: 8 unocc -1.994534e+00 -5.427446e+01 > Energy of MO: 9 unocc -1.993710e+00 -5.425205e+01 > Energy of MO: 10 unocc -1.819092e+00 -4.950041e+01 > Energy of MO: 11 unocc -1.663183e+00 -4.525788e+01 > Energy of MO: 12 unocc -1.643519e+00 -4.472280e+01 > Energy of MO: 13 unocc -1.633372e+00 -4.444666e+01 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): 1.259617e+01 3.427620e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670201e+01 7.266044e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.775561e-02 -1.127770e-02 -1.412567e-02 3.312242e-02 -7.054774e-02 -2.866506e-02 -3.590387e-02 8.418882e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795395e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7) < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 1 1.402325e-01 3.815951e+00 9.666058e-01 (6 -> 7) > Excitation energies: 2 1.478395e-01 4.022949e+00 2.936382e-02 (6 -> 7) > Excitation energies: 3 2.656482e-01 7.228714e+00 9.964951e-01 (6 -> 9) > Excitation energies: 4 2.681687e-01 7.297301e+00 9.374025e-01 (6 -> 8) > Excitation energies: 5 2.732745e-01 7.436236e+00 1.913352e-02 (6 -> 8) > Excitation energies: 6 2.759907e-01 7.510149e+00 9.611489e-01 (6 -> 10) > Excitation energies: 7 2.767943e-01 7.532017e+00 3.424742e-01 (6 -> 8) > Excitation energies: 8 2.847322e-01 7.748020e+00 2.247233e-01 (5 -> 7) > Excitation energies: 9 4.183504e-01 1.138399e+01 9.798511e-01 (6 -> 11) > Excitation energies: 10 4.274973e-01 1.163289e+01 -1.056566e-01 (5 -> 7) > Excitation energies: 11 4.424208e-01 1.203898e+01 5.088224e-02 (6 -> 12) > Excitation energies: 12 4.466358e-01 1.215368e+01 7.592814e-01 (6 -> 13) > Excitation energies: 13 4.541724e-01 1.235876e+01 7.132220e-01 (6 -> 12) > Excitation energies: 14 4.545409e-01 1.236879e+01 7.516322e-01 (5 -> 12) > Excitation energies: 15 5.484449e-01 1.492406e+01 1.049183e-02 (5 -> 13) > Excitation energies: 16 5.486121e-01 1.492861e+01 9.690836e-01 (4 -> 8) > Excitation energies: 17 5.883604e-01 1.601023e+01 4.256515e-01 (5 -> 13) > Excitation energies: 18 6.217224e-01 1.691806e+01 -6.279478e-01 (4 -> 10) > Excitation energies: 19 6.929669e-01 1.885674e+01 1.514075e-02 (6 -> 11) > Excitation energies: 20 6.973957e-01 1.897725e+01 1.519144e-02 (5 -> 11) > Excitation energies: 21 7.866108e-01 2.140494e+01 9.833469e-01 (4 -> 12) > Excitation energies: 22 7.880141e-01 2.144313e+01 8.802781e-03 (4 -> 11) > Excitation energies: 23 7.888062e-01 2.146468e+01 7.785021e-03 (6 -> 9) > Excitation energies: 24 7.924519e-01 2.156389e+01 1.017461e-02 (4 -> 12) > Excitation energies: 25 7.932346e-01 2.158519e+01 6.635191e-02 (4 -> 13) > Excitation energies: 26 7.946063e-01 2.162251e+01 9.656012e-01 (4 -> 13) > Excitation energies: 27 8.117663e-01 2.208946e+01 -5.966146e-02 (4 -> 10) > Excitation energies: 28 9.135791e-01 2.485995e+01 2.439127e-02 (4 -> 8) > Excitation energies: 29 9.138554e-01 2.486747e+01 5.376021e-02 (4 -> 11) > Excitation energies: 30 9.261049e-01 2.520080e+01 7.054540e-01 (4 -> 11) > Excitation energies: 31 9.605980e-01 2.613941e+01 9.987180e-01 (3 -> 10) > Excitation energies: 32 9.655673e-01 2.627463e+01 9.925597e-01 (2 -> 10) > Excitation energies: 33 1.116280e+00 3.037576e+01 9.987769e-01 (3 -> 11) > Excitation energies: 34 1.120302e+00 3.048520e+01 9.851527e-01 (2 -> 11) > Excitation energies: 35 1.129313e+00 3.073042e+01 8.345432e-01 (3 -> 12) > Excitation energies: 36 1.140014e+00 3.102162e+01 9.561340e-01 (2 -> 12) > Excitation energies: 37 1.144875e+00 3.115388e+01 7.588516e-01 (3 -> 13) > Excitation energies: 38 1.147497e+00 3.122524e+01 7.313091e-01 (2 -> 13) > Excitation energies: 39 1.182445e+00 3.217623e+01 3.890818e-01 (1 -> 10) > Excitation energies: 40 1.214659e+00 3.305282e+01 1.547083e-01 (4 -> 12) > Excitation energies: 41 1.222713e+00 3.327198e+01 -2.756523e-01 (1 -> 11) > Excitation energies: 42 1.237083e+00 3.366300e+01 -5.448647e-01 (1 -> 11) > Excitation energies: 43 1.308131e+00 3.559635e+01 9.974444e-01 (0 -> 7) > Excitation energies: 44 1.405396e+00 3.824308e+01 9.992017e-01 (0 -> 8) > Excitation energies: 45 1.405992e+00 3.825930e+01 9.991551e-01 (0 -> 9) > Excitation energies: 46 1.602190e+00 4.359815e+01 9.743608e-01 (0 -> 10) > Excitation energies: 47 1.720641e+00 4.682140e+01 9.911128e-01 (0 -> 11) > Excitation energies: 48 1.735064e+00 4.721387e+01 9.955541e-01 (0 -> 12) > Excitation energies: 49 1.745164e+00 4.748872e+01 9.950956e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 > Total dipole moment: 1 8.212110e+00 -1.853245e-01 9.416684e-03 8.214206e+00 2.087311e+01 -4.710481e-01 2.393483e-02 2.087843e+01 > Total dipole moment: 2 6.900623e+00 -1.585503e-01 7.925942e-04 6.902444e+00 1.753964e+01 -4.029948e-01 2.014574e-03 1.754427e+01 > Total dipole moment: 3 8.123063e+00 -1.738742e-01 6.166259e-03 8.124926e+00 2.064677e+01 -4.419442e-01 1.567307e-02 2.065151e+01 > Total dipole moment: 4 7.985165e+00 -1.829743e-01 7.545899e-03 7.987265e+00 2.029627e+01 -4.650745e-01 1.917977e-02 2.030161e+01 > Total dipole moment: 5 6.900170e+00 -1.585396e-01 7.887911e-04 6.901992e+00 1.753849e+01 -4.029676e-01 2.004907e-03 1.754312e+01 > Total dipole moment: 6 7.230868e+00 -1.756822e-01 1.584041e-03 7.233002e+00 1.837904e+01 -4.465396e-01 4.026230e-03 1.838446e+01 > Total dipole moment: 7 7.044779e+00 -1.620539e-01 1.681150e-03 7.046643e+00 1.790605e+01 -4.119000e-01 4.273058e-03 1.791078e+01 > Total dipole moment: 8 6.970972e+00 -1.593521e-01 8.933306e-04 6.972793e+00 1.771845e+01 -4.050327e-01 2.270620e-03 1.772307e+01 > Total dipole moment: 9 7.266585e+00 -2.746618e-01 -3.198939e-02 7.271844e+00 1.846982e+01 -6.981209e-01 -8.130894e-02 1.848319e+01 > Total dipole moment: 10 6.917115e+00 -1.606435e-01 6.955297e-04 6.918980e+00 1.758156e+01 -4.083151e-01 1.767861e-03 1.758630e+01 > Total dipole moment: 11 6.901305e+00 -1.594540e-01 7.682562e-04 6.903147e+00 1.754137e+01 -4.052918e-01 1.952713e-03 1.754605e+01 > Total dipole moment: 12 7.061581e+00 5.011012e-02 2.655754e-02 7.061809e+00 1.794875e+01 1.273673e-01 6.750255e-02 1.794933e+01 > Total dipole moment: 13 7.024473e+00 -3.304791e-01 -1.883048e-03 7.032243e+00 1.785443e+01 -8.399943e-01 -4.786232e-03 1.787418e+01 > Total dipole moment: 14 7.136002e+00 -2.126496e-01 9.952298e-03 7.139176e+00 1.813791e+01 -5.405015e-01 2.529622e-02 1.814598e+01 > Total dipole moment: 15 6.899465e+00 -1.585082e-01 7.881358e-04 6.901286e+00 1.753670e+01 -4.028877e-01 2.003242e-03 1.754132e+01 > Total dipole moment: 16 7.960418e+00 -1.918079e-01 2.784829e-05 7.962728e+00 2.023337e+01 -4.875271e-01 7.078331e-05 2.023924e+01 > Total dipole moment: 17 6.982772e+00 -1.411687e-01 6.288639e-03 6.984202e+00 1.774844e+01 -3.588150e-01 1.598413e-02 1.775207e+01 > Total dipole moment: 18 7.075747e+00 -1.510604e-01 3.968904e-03 7.077360e+00 1.798476e+01 -3.839573e-01 1.008795e-02 1.798886e+01 > Total dipole moment: 19 6.899736e+00 -1.585580e-01 7.772840e-04 6.901558e+00 1.753738e+01 -4.030142e-01 1.975659e-03 1.754201e+01 > Total dipole moment: 20 6.899738e+00 -1.585520e-01 7.745913e-04 6.901559e+00 1.753739e+01 -4.029992e-01 1.968815e-03 1.754202e+01 > Total dipole moment: 21 7.009865e+00 -5.090614e-01 -1.537487e-02 7.028341e+00 1.781730e+01 -1.293905e+00 -3.907903e-02 1.786427e+01 > Total dipole moment: 22 6.899513e+00 -1.585344e-01 7.823048e-04 6.901334e+00 1.753682e+01 -4.029543e-01 1.988421e-03 1.754144e+01 > Total dipole moment: 23 6.899509e+00 -1.585470e-01 7.841327e-04 6.901331e+00 1.753681e+01 -4.029864e-01 1.993067e-03 1.754144e+01 > Total dipole moment: 24 6.899518e+00 -1.585504e-01 7.837049e-04 6.901340e+00 1.753683e+01 -4.029950e-01 1.991980e-03 1.754146e+01 > Total dipole moment: 25 6.900418e+00 -1.570756e-01 9.195060e-04 6.902206e+00 1.753912e+01 -3.992464e-01 2.337152e-03 1.754366e+01 > Total dipole moment: 26 7.071324e+00 1.684654e-01 3.310446e-02 7.073408e+00 1.797352e+01 4.281963e-01 8.414317e-02 1.797881e+01 > Total dipole moment: 27 6.903298e+00 -1.586744e-01 7.301916e-04 6.905121e+00 1.754644e+01 -4.033102e-01 1.855962e-03 1.755107e+01 > Total dipole moment: 28 6.900342e+00 -1.586915e-01 7.580452e-04 6.902167e+00 1.753892e+01 -4.033536e-01 1.926759e-03 1.754356e+01 > Total dipole moment: 29 6.901128e+00 -1.589444e-01 6.656002e-04 6.902958e+00 1.754092e+01 -4.039964e-01 1.691787e-03 1.754557e+01 > Total dipole moment: 30 7.062514e+00 -2.135214e-01 -1.825319e-02 7.065765e+00 1.795112e+01 -5.427173e-01 -4.639499e-02 1.795939e+01 > Total dipole moment: 31 6.206371e+00 -1.521792e-01 -5.071327e-03 6.208239e+00 1.577503e+01 -3.868011e-01 -1.289003e-02 1.577977e+01 > Total dipole moment: 32 6.216308e+00 -1.476992e-01 -4.298607e-03 6.218064e+00 1.580028e+01 -3.754141e-01 -1.092597e-02 1.580475e+01 > Total dipole moment: 33 6.297641e+00 -2.563852e-01 -4.011341e-02 6.302985e+00 1.600701e+01 -6.516662e-01 -1.019581e-01 1.602059e+01 > Total dipole moment: 34 6.308516e+00 -2.516002e-01 -3.832551e-02 6.313647e+00 1.603465e+01 -6.395042e-01 -9.741376e-02 1.604769e+01 > Total dipole moment: 35 6.302293e+00 -3.712613e-01 -7.928960e-03 6.313224e+00 1.601883e+01 -9.436522e-01 -2.015341e-02 1.604662e+01 > Total dipole moment: 36 6.159768e+00 -4.741610e-01 -1.217772e-02 6.178003e+00 1.565657e+01 -1.205197e+00 -3.095268e-02 1.570292e+01 > Total dipole moment: 37 6.233380e+00 1.117157e-01 3.013268e-02 6.234453e+00 1.584367e+01 2.839530e-01 7.658966e-02 1.584640e+01 > Total dipole moment: 38 6.230203e+00 1.842714e-01 3.577438e-02 6.233030e+00 1.583560e+01 4.683713e-01 9.092943e-02 1.584279e+01 > Total dipole moment: 39 6.779053e+00 -1.505064e-01 -8.368520e-04 6.780724e+00 1.723064e+01 -3.825492e-01 -2.127066e-03 1.723488e+01 > Total dipole moment: 40 6.897876e+00 -1.683584e-01 -1.833948e-05 6.899931e+00 1.753266e+01 -4.279245e-01 -4.661433e-05 1.753788e+01 > Total dipole moment: 41 6.865953e+00 -1.605859e-01 -1.691625e-03 6.867831e+00 1.745151e+01 -4.081686e-01 -4.299682e-03 1.745629e+01 > Total dipole moment: 42 6.643625e+00 -1.380668e-01 -7.376583e-03 6.645064e+00 1.688641e+01 -3.509310e-01 -1.874941e-02 1.689007e+01 > Total dipole moment: 43 7.492434e+00 -1.694944e-01 2.979698e-03 7.494352e+00 1.904387e+01 -4.308119e-01 7.573638e-03 1.904875e+01 > Total dipole moment: 44 7.323677e+00 -1.683000e-01 1.580789e-03 7.325610e+00 1.861493e+01 -4.277761e-01 4.017966e-03 1.861985e+01 > Total dipole moment: 45 7.321098e+00 -1.559298e-01 -6.914001e-04 7.322758e+00 1.860838e+01 -3.963341e-01 -1.757364e-03 1.861260e+01 > Total dipole moment: 46 6.391137e+00 -1.574001e-01 -5.411653e-03 6.393077e+00 1.624465e+01 -4.000711e-01 -1.375505e-02 1.624959e+01 > Total dipole moment: 47 6.452653e+00 -2.585128e-01 -3.982574e-02 6.457953e+00 1.640101e+01 -6.570741e-01 -1.012269e-01 1.641448e+01 > Total dipole moment: 48 6.308999e+00 -4.945302e-01 -1.408087e-02 6.328367e+00 1.603588e+01 -1.256971e+00 -3.579002e-02 1.608511e+01 > Total dipole moment: 49 6.371363e+00 2.219553e-01 3.852999e-02 6.375344e+00 1.619439e+01 5.641541e-01 9.793347e-02 1.620451e+01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 > Electronic dipole moment: 1 8.239866e+00 -1.740468e-01 2.354235e-02 8.241737e+00 2.094365e+01 -4.423830e-01 5.983869e-02 2.094841e+01 > Electronic dipole moment: 2 6.928378e+00 -1.472726e-01 1.491826e-02 6.929959e+00 1.761018e+01 -3.743297e-01 3.791844e-02 1.761420e+01 > Electronic dipole moment: 3 8.150819e+00 -1.625965e-01 2.029192e-02 8.152465e+00 2.071732e+01 -4.132791e-01 5.157694e-02 2.072150e+01 > Electronic dipole moment: 4 8.012921e+00 -1.716966e-01 2.167156e-02 8.014790e+00 2.036682e+01 -4.364094e-01 5.508363e-02 2.037157e+01 > Electronic dipole moment: 5 6.927926e+00 -1.472619e-01 1.491446e-02 6.929507e+00 1.760904e+01 -3.743025e-01 3.790877e-02 1.761305e+01 > Electronic dipole moment: 6 7.258624e+00 -1.644045e-01 1.570971e-02 7.260502e+00 1.844958e+01 -4.178746e-01 3.993010e-02 1.845436e+01 > Electronic dipole moment: 7 7.072534e+00 -1.507762e-01 1.580682e-02 7.074159e+00 1.797659e+01 -3.832349e-01 4.017693e-02 1.798072e+01 > Electronic dipole moment: 8 6.998727e+00 -1.480744e-01 1.501900e-02 7.000310e+00 1.778899e+01 -3.763676e-01 3.817449e-02 1.779302e+01 > Electronic dipole moment: 9 7.294340e+00 -2.633841e-01 -1.786373e-02 7.299116e+00 1.854037e+01 -6.694558e-01 -4.540507e-02 1.855251e+01 > Electronic dipole moment: 10 6.944871e+00 -1.493658e-01 1.482119e-02 6.946493e+00 1.765210e+01 -3.796501e-01 3.767173e-02 1.765623e+01 > Electronic dipole moment: 11 6.929060e+00 -1.481763e-01 1.489392e-02 6.930660e+00 1.761192e+01 -3.766267e-01 3.785658e-02 1.761599e+01 > Electronic dipole moment: 12 7.089337e+00 6.138783e-02 4.068321e-02 7.089719e+00 1.801930e+01 1.560323e-01 1.034064e-01 1.802027e+01 > Electronic dipole moment: 13 7.052229e+00 -3.192014e-01 1.224262e-02 7.059460e+00 1.792498e+01 -8.113292e-01 3.111764e-02 1.794336e+01 > Electronic dipole moment: 14 7.163757e+00 -2.013719e-01 2.407796e-02 7.166627e+00 1.820846e+01 -5.118365e-01 6.120009e-02 1.821575e+01 > Electronic dipole moment: 15 6.927221e+00 -1.472305e-01 1.491380e-02 6.928801e+00 1.760724e+01 -3.742226e-01 3.790711e-02 1.761126e+01 > Electronic dipole moment: 16 7.988173e+00 -1.805302e-01 1.415351e-02 7.990225e+00 2.030392e+01 -4.588620e-01 3.597465e-02 2.030913e+01 > Electronic dipole moment: 17 7.010528e+00 -1.298910e-01 2.041430e-02 7.011761e+00 1.781899e+01 -3.301500e-01 5.188800e-02 1.782212e+01 > Electronic dipole moment: 18 7.103502e+00 -1.397827e-01 1.809457e-02 7.104900e+00 1.805531e+01 -3.552923e-01 4.599182e-02 1.805886e+01 > Electronic dipole moment: 19 6.927492e+00 -1.472803e-01 1.490295e-02 6.929073e+00 1.760793e+01 -3.743492e-01 3.787953e-02 1.761195e+01 > Electronic dipole moment: 20 6.927493e+00 -1.472743e-01 1.490026e-02 6.929075e+00 1.760794e+01 -3.743341e-01 3.787268e-02 1.761195e+01 > Electronic dipole moment: 21 7.037620e+00 -4.977837e-01 -1.249204e-03 7.055203e+00 1.788785e+01 -1.265240e+00 -3.175161e-03 1.793254e+01 > Electronic dipole moment: 22 6.927268e+00 -1.472567e-01 1.490797e-02 6.928849e+00 1.760736e+01 -3.742892e-01 3.789229e-02 1.761138e+01 > Electronic dipole moment: 23 6.927265e+00 -1.472693e-01 1.490980e-02 6.928846e+00 1.760735e+01 -3.743213e-01 3.789693e-02 1.761137e+01 > Electronic dipole moment: 24 6.927274e+00 -1.472727e-01 1.490937e-02 6.928855e+00 1.760738e+01 -3.743299e-01 3.789585e-02 1.761140e+01 > Electronic dipole moment: 25 6.928174e+00 -1.457979e-01 1.504517e-02 6.929724e+00 1.760966e+01 -3.705813e-01 3.824102e-02 1.761360e+01 > Electronic dipole moment: 26 7.099080e+00 1.797431e-01 4.723013e-02 7.101512e+00 1.804406e+01 4.568614e-01 1.200470e-01 1.805025e+01 > Electronic dipole moment: 27 6.931054e+00 -1.473967e-01 1.485586e-02 6.932637e+00 1.761698e+01 -3.746451e-01 3.775983e-02 1.762101e+01 > Electronic dipole moment: 28 6.928098e+00 -1.474138e-01 1.488371e-02 6.929682e+00 1.760947e+01 -3.746885e-01 3.783063e-02 1.761350e+01 > Electronic dipole moment: 29 6.928883e+00 -1.476667e-01 1.479127e-02 6.930473e+00 1.761147e+01 -3.753313e-01 3.759565e-02 1.761551e+01 > Electronic dipole moment: 30 7.090270e+00 -2.022437e-01 -4.127523e-03 7.093155e+00 1.802167e+01 -5.140523e-01 -1.049112e-02 1.802900e+01 > Electronic dipole moment: 31 6.234127e+00 -1.409015e-01 9.054339e-03 6.235725e+00 1.584557e+01 -3.581360e-01 2.301384e-02 1.584964e+01 > Electronic dipole moment: 32 6.244064e+00 -1.364215e-01 9.827058e-03 6.245561e+00 1.587083e+01 -3.467490e-01 2.497789e-02 1.587464e+01 > Electronic dipole moment: 33 6.325396e+00 -2.451075e-01 -2.598774e-02 6.330197e+00 1.607756e+01 -6.230011e-01 -6.605427e-02 1.608976e+01 > Electronic dipole moment: 34 6.336271e+00 -2.403225e-01 -2.419985e-02 6.340873e+00 1.610520e+01 -6.108391e-01 -6.150989e-02 1.611690e+01 > Electronic dipole moment: 35 6.330048e+00 -3.599836e-01 6.196705e-03 6.340279e+00 1.608938e+01 -9.149871e-01 1.575046e-02 1.611539e+01 > Electronic dipole moment: 36 6.187524e+00 -4.628833e-01 1.947948e-03 6.204814e+00 1.572712e+01 -1.176532e+00 4.951191e-03 1.577107e+01 > Electronic dipole moment: 37 6.261135e+00 1.229934e-01 4.425835e-02 6.262499e+00 1.591422e+01 3.126181e-01 1.124935e-01 1.591769e+01 > Electronic dipole moment: 38 6.257958e+00 1.955491e-01 4.990005e-02 6.261212e+00 1.590615e+01 4.970364e-01 1.268333e-01 1.591442e+01 > Electronic dipole moment: 39 6.806809e+00 -1.392287e-01 1.328881e-02 6.808245e+00 1.730119e+01 -3.538841e-01 3.377680e-02 1.730484e+01 > Electronic dipole moment: 40 6.925632e+00 -1.570807e-01 1.410733e-02 6.927428e+00 1.760320e+01 -3.992595e-01 3.585725e-02 1.760777e+01 > Electronic dipole moment: 41 6.893708e+00 -1.493082e-01 1.243404e-02 6.895336e+00 1.752206e+01 -3.795036e-01 3.160419e-02 1.752620e+01 > Electronic dipole moment: 42 6.671381e+00 -1.267891e-01 6.749082e-03 6.672589e+00 1.695696e+01 -3.222659e-01 1.715446e-02 1.696003e+01 > Electronic dipole moment: 43 7.520190e+00 -1.582167e-01 1.710536e-02 7.521874e+00 1.911442e+01 -4.021468e-01 4.347751e-02 1.911870e+01 > Electronic dipole moment: 44 7.351432e+00 -1.570223e-01 1.570645e-02 7.353126e+00 1.868548e+01 -3.991110e-01 3.992183e-02 1.868979e+01 > Electronic dipole moment: 45 7.348853e+00 -1.446521e-01 1.343427e-02 7.350289e+00 1.867893e+01 -3.676690e-01 3.414650e-02 1.868258e+01 > Electronic dipole moment: 46 6.418893e+00 -1.461224e-01 8.714012e-03 6.420562e+00 1.631520e+01 -3.714061e-01 2.214881e-02 1.631944e+01 > Electronic dipole moment: 47 6.480409e+00 -2.472351e-01 -2.570007e-02 6.485174e+00 1.647156e+01 -6.284090e-01 -6.532308e-02 1.648367e+01 > Electronic dipole moment: 48 6.336755e+00 -4.832525e-01 4.479215e-05 6.355155e+00 1.610643e+01 -1.228306e+00 1.138503e-04 1.615320e+01 > Electronic dipole moment: 49 6.399119e+00 2.332330e-01 5.265565e-02 6.403584e+00 1.626494e+01 5.928192e-01 1.338373e-01 1.627629e+01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 -1.070834e-03 3.758189e-04 6.937170e-03 7.029385e-03 -2.721789e-03 9.552365e-04 1.763253e-02 1.786692e-02 > Transition dipole moment: 0 -> 2 2.880052e-06 1.012854e-05 2.100870e-04 2.103508e-04 7.320363e-06 2.574419e-05 5.339881e-04 5.346584e-04 > Transition dipole moment: 0 -> 3 -3.056715e-02 -4.688776e-03 6.210306e-03 3.154209e-02 -7.769397e-02 -1.191768e-02 1.578503e-02 8.017201e-02 > Transition dipole moment: 0 -> 4 -1.356755e-01 4.648501e-03 1.926541e-03 1.357688e-01 -3.448528e-01 1.181531e-02 4.896779e-03 3.450899e-01 > Transition dipole moment: 0 -> 5 -2.160381e-03 1.946182e-04 2.844367e-04 2.187699e-03 -5.491142e-03 4.946702e-04 7.229660e-04 5.560578e-03 > Transition dipole moment: 0 -> 6 -7.913203e-03 -1.249008e-02 -1.688505e-01 1.694966e-01 -2.011336e-02 -3.174663e-02 -4.291752e-01 4.308176e-01 > Transition dipole moment: 0 -> 7 -4.742821e-02 8.927825e-03 -3.644586e-03 4.839859e-02 -1.205505e-01 2.269227e-02 -9.263616e-03 1.230170e-01 > Transition dipole moment: 0 -> 8 1.399207e-04 2.611493e-03 8.236714e-03 8.641928e-03 3.556430e-04 6.637755e-03 2.093564e-02 2.196560e-02 > Transition dipole moment: 0 -> 9 -1.128841e-02 2.317447e-02 4.644109e-01 4.651258e-01 -2.869229e-02 5.890363e-02 1.180415e+00 1.182232e+00 > Transition dipole moment: 0 -> 10 2.859822e-03 2.086155e-02 2.552190e-02 3.308701e-02 7.268944e-03 5.302479e-02 6.487022e-02 8.409881e-02 > Transition dipole moment: 0 -> 11 1.212778e-02 1.331614e-02 8.230204e-04 1.802998e-02 3.082576e-02 3.384626e-02 2.091910e-03 4.582764e-02 > Transition dipole moment: 0 -> 12 -4.309163e-03 -4.913506e-02 1.576346e-01 1.651711e-01 -1.095280e-02 -1.248889e-01 4.006672e-01 4.198231e-01 > Transition dipole moment: 0 -> 13 6.570598e-02 1.890561e-01 1.027989e-01 2.250047e-01 1.670080e-01 4.805328e-01 2.612889e-01 5.719050e-01 > Transition dipole moment: 0 -> 14 -7.338410e-03 -1.531640e-01 3.470788e-01 3.794427e-01 -1.865238e-02 -3.893041e-01 8.821866e-01 9.644474e-01 > Transition dipole moment: 0 -> 15 6.809420e-04 -1.915569e-03 -3.651828e-04 2.065538e-03 1.730782e-03 -4.868893e-03 -9.282023e-04 5.250075e-03 > Transition dipole moment: 0 -> 16 7.206009e-04 -1.514698e-03 8.328222e-02 8.329911e-02 1.831585e-03 -3.849978e-03 2.116823e-01 2.117253e-01 > Transition dipole moment: 0 -> 17 9.556890e-02 -6.541376e-03 -1.152424e-03 9.579944e-02 2.429120e-01 -1.662652e-02 -2.929170e-03 2.434979e-01 > Transition dipole moment: 0 -> 18 5.539519e-01 -1.624161e-02 1.311361e-04 5.541899e-01 1.408006e+00 -4.128207e-02 3.333147e-04 1.408611e+00 > Transition dipole moment: 0 -> 19 -4.425544e-04 -1.426931e-03 4.420418e-03 4.666056e-03 -1.124861e-03 -3.626897e-03 1.123558e-02 1.185993e-02 > Transition dipole moment: 0 -> 20 -4.623986e-03 4.925929e-03 1.048820e-03 6.837108e-03 -1.175300e-02 1.252047e-02 2.665836e-03 1.737820e-02 > Transition dipole moment: 0 -> 21 -5.486546e-03 1.619625e-02 1.754590e-01 1.762903e-01 -1.394541e-02 4.116677e-02 4.459723e-01 4.480854e-01 > Transition dipole moment: 0 -> 22 -1.896552e-03 1.759646e-03 -2.211321e-04 2.596567e-03 -4.820555e-03 4.472575e-03 -5.620619e-04 6.599817e-03 > Transition dipole moment: 0 -> 23 2.839481e-04 -4.536755e-04 1.489736e-03 1.582960e-03 7.217243e-04 -1.153128e-03 3.786533e-03 4.023484e-03 > Transition dipole moment: 0 -> 24 -8.685858e-04 1.988758e-03 2.627747e-03 3.408028e-03 -2.207725e-03 5.054919e-03 6.679068e-03 8.662344e-03 > Transition dipole moment: 0 -> 25 -3.282250e-03 1.448845e-02 -3.035368e-03 1.516252e-02 -8.342649e-03 3.682598e-02 -7.715138e-03 3.853928e-02 > Transition dipole moment: 0 -> 26 -5.521696e-03 1.921860e-01 -1.478389e-02 1.928329e-01 -1.403475e-02 4.884883e-01 -3.757690e-02 4.901324e-01 > Transition dipole moment: 0 -> 27 6.981320e-02 -5.255601e-03 6.848499e-05 7.001078e-02 1.774475e-01 -1.335841e-02 1.740715e-04 1.779497e-01 > Transition dipole moment: 0 -> 28 -9.921225e-04 -2.020736e-05 3.507665e-03 3.645329e-03 -2.521724e-03 -5.136201e-05 8.915596e-03 9.265505e-03 > Transition dipole moment: 0 -> 29 1.160744e-03 6.414024e-04 3.566945e-03 3.805499e-03 2.950316e-03 1.630283e-03 9.066272e-03 9.672615e-03 > Transition dipole moment: 0 -> 30 4.492327e-02 -1.521151e-02 5.124199e-03 4.770479e-02 1.141836e-01 -3.866380e-02 1.302442e-02 1.212535e-01 > Transition dipole moment: 0 -> 31 -9.321759e-04 6.751682e-03 -2.449069e-02 2.542141e-02 -2.369355e-03 1.716107e-02 -6.224913e-02 6.461478e-02 > Transition dipole moment: 0 -> 32 -1.782270e-02 -2.359528e-02 -7.219303e-03 3.043853e-02 -4.530080e-02 -5.997323e-02 -1.834964e-02 7.736705e-02 > Transition dipole moment: 0 -> 33 1.154141e-03 -1.135139e-02 5.445755e-02 5.564001e-02 2.933535e-03 -2.885236e-02 1.384173e-01 1.414228e-01 > Transition dipole moment: 0 -> 34 2.221513e-02 5.013146e-02 1.512743e-02 5.688158e-02 5.646523e-02 1.274215e-01 3.845011e-02 1.445786e-01 > Transition dipole moment: 0 -> 35 6.244143e-02 1.108171e-02 -8.121001e-03 6.393502e-02 1.587103e-01 2.816690e-02 -2.064153e-02 1.625066e-01 > Transition dipole moment: 0 -> 36 9.711700e-03 -1.088557e-02 3.267362e-02 3.578237e-02 2.468469e-02 -2.766835e-02 8.304808e-02 9.094974e-02 > Transition dipole moment: 0 -> 37 -2.561745e-02 3.762080e-02 2.151469e-02 5.034342e-02 -6.511307e-02 9.562255e-02 5.468490e-02 1.279602e-01 > Transition dipole moment: 0 -> 38 1.964767e-02 -3.136975e-02 1.572238e-02 4.021549e-02 4.993941e-02 -7.973396e-02 3.996230e-02 1.022176e-01 > Transition dipole moment: 0 -> 39 9.722874e-02 -2.838919e-03 3.317794e-03 9.732674e-02 2.471309e-01 -7.215814e-03 8.432993e-03 2.473800e-01 > Transition dipole moment: 0 -> 40 -2.104147e-02 2.859824e-03 2.171480e-02 3.037194e-02 -5.348208e-02 7.268948e-03 5.519354e-02 7.719778e-02 > Transition dipole moment: 0 -> 41 7.910380e-02 -2.063066e-02 -2.586070e-03 8.179072e-02 2.010618e-01 -5.243791e-02 -6.573136e-03 2.078913e-01 > Transition dipole moment: 0 -> 42 2.217253e-01 -1.860865e-02 -2.073122e-03 2.225145e-01 5.635697e-01 -4.729849e-02 -5.269351e-03 5.655756e-01 > Transition dipole moment: 0 -> 43 -4.376443e-02 2.850733e-03 9.483255e-04 4.386743e-02 -1.112381e-01 7.245843e-03 2.410404e-03 1.114999e-01 > Transition dipole moment: 0 -> 44 -1.399959e-03 3.148511e-03 7.325812e-02 7.333911e-02 -3.558340e-03 8.002717e-03 1.862036e-01 1.864095e-01 > Transition dipole moment: 0 -> 45 -9.694960e-03 8.802581e-02 3.099598e-03 8.861232e-02 -2.464213e-02 2.237393e-01 7.878395e-03 2.252301e-01 > Transition dipole moment: 0 -> 46 2.640563e-01 -2.961855e-03 1.769899e-03 2.640789e-01 6.711644e-01 -7.528287e-03 4.498635e-03 6.712217e-01 > Transition dipole moment: 0 -> 47 -6.170930e-02 -4.439059e-03 1.902896e-03 6.189801e-02 -1.568494e-01 -1.128296e-02 4.836680e-03 1.573291e-01 > Transition dipole moment: 0 -> 48 7.192595e-03 -1.677823e-03 -3.438814e-02 3.517233e-02 1.828176e-02 -4.264602e-03 -8.740596e-02 8.939917e-02 > Transition dipole moment: 0 -> 49 1.595773e-02 -3.504790e-02 2.229347e-03 3.857427e-02 4.056051e-02 -8.908289e-02 5.666437e-03 9.804603e-02 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 9.902341e-03 2.694586e-01 > Core repulsion: 2.670201e+01 7.266044e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): 1.273640e+01 3.465780e+02 > Total: 1.274631e+01 3.468474e+02 > Error: 3.446734e-04 9.379117e-03 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -1.134283e-04 3.779074e-02 -2.317123e-06 -6.002365e-05 1.999800e-02 -1.226169e-06 > Atom coordinates: 1 C 2.822995e+00 -2.834941e-02 3.779404e-03 1.493865e+00 -1.500186e-02 1.999974e-03 > Atom coordinates: 2 H -6.620592e-01 1.968592e+00 1.893275e-03 -3.503466e-01 1.041734e+00 1.001878e-03 > Atom coordinates: 3 H -6.962228e-01 -9.841447e-01 -1.739505e+00 -3.684252e-01 -5.207869e-01 -9.205066e-01 > Atom coordinates: 4 H -6.998327e-01 -9.847296e-01 1.704750e+00 -3.703355e-01 -5.210964e-01 9.021149e-01 > Atom coordinates: 5 H 3.500183e+00 9.833048e-01 -1.703177e+00 1.852217e+00 5.203425e-01 -9.012826e-01 > Atom coordinates: 6 H 3.458777e+00 9.908696e-01 1.720762e+00 1.830306e+00 5.243456e-01 9.105881e-01 > Atom coordinates: 7 H 3.515513e+00 -1.966813e+00 -1.539953e-06 1.860329e+00 -1.040793e+00 -8.149080e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.883317e-02 -9.611426e-04 -5.884575e-04 -2.402486e+00 -8.008595e-02 -4.903245e-02 > Atom momenta: 1 C 3.104059e-02 -8.954208e-04 -1.221007e-05 2.586416e+00 -7.460976e-02 -1.017388e-03 > Atom momenta: 2 H -1.396048e-02 2.553168e-02 7.567750e-05 -1.163238e+00 2.127394e+00 6.305728e-03 > Atom momenta: 3 H -1.309942e-02 -1.155482e-02 -2.040302e-02 -1.091492e+00 -9.627901e-01 -1.700055e+00 > Atom momenta: 4 H -1.351348e-02 -1.193804e-02 2.073634e-02 -1.125993e+00 -9.947212e-01 1.727828e+00 > Atom momenta: 5 H 1.277605e-02 1.379143e-02 -2.345982e-02 1.064548e+00 1.149153e+00 -1.954759e+00 > Atom momenta: 6 H 1.233001e-02 1.391722e-02 2.368430e-02 1.027382e+00 1.159634e+00 1.973464e+00 > Atom momenta: 7 H 1.325989e-02 -2.789091e-02 -3.280836e-05 1.104863e+00 -2.323974e+00 -2.733714e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -3.401792e+00 -9.256822e+01 > Energy of MO: 1 occ -2.915958e+00 -7.934790e+01 > Energy of MO: 2 occ -2.786223e+00 -7.581759e+01 > Energy of MO: 3 occ -2.781789e+00 -7.569693e+01 > Energy of MO: 4 occ -2.559374e+00 -6.964466e+01 > Energy of MO: 5 occ -2.293788e+00 -6.241764e+01 > Energy of MO: 6 occ -2.287088e+00 -6.223533e+01 > Energy of MO: 7 unocc -2.088078e+00 -5.681996e+01 > Energy of MO: 8 unocc -1.993681e+00 -5.425125e+01 > Energy of MO: 9 unocc -1.992852e+00 -5.422871e+01 > Energy of MO: 10 unocc -1.818192e+00 -4.947592e+01 > Energy of MO: 11 unocc -1.662327e+00 -4.523459e+01 > Energy of MO: 12 unocc -1.642945e+00 -4.470716e+01 > Energy of MO: 13 unocc -1.632809e+00 -4.443136e+01 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): 1.256560e+01 3.419301e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.666814e+01 7.256829e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.796205e-02 -1.110418e-02 -1.406953e-02 3.321341e-02 -7.107245e-02 -2.822402e-02 -3.576120e-02 8.442009e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389510e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795798e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 1.401298e-01 3.813156e+00 9.665402e-01 (6 -> 7) > Excitation energies: 2 1.477181e-01 4.019646e+00 2.930867e-02 (6 -> 7) > Excitation energies: 3 2.651542e-01 7.215272e+00 9.965078e-01 (6 -> 9) > Excitation energies: 4 2.676607e-01 7.283478e+00 9.376267e-01 (6 -> 8) > Excitation energies: 5 2.727541e-01 7.422076e+00 1.916011e-02 (6 -> 8) > Excitation energies: 6 2.755265e-01 7.497519e+00 9.609959e-01 (6 -> 10) > Excitation energies: 7 2.762624e-01 7.517543e+00 3.417793e-01 (6 -> 8) > Excitation energies: 8 2.842494e-01 7.734882e+00 2.249265e-01 (5 -> 7) > Excitation energies: 9 4.178124e-01 1.136934e+01 9.797264e-01 (6 -> 11) > Excitation energies: 10 4.269418e-01 1.161777e+01 -1.058155e-01 (5 -> 7) > Excitation energies: 11 4.422544e-01 1.203445e+01 5.210890e-02 (6 -> 12) > Excitation energies: 12 4.458867e-01 1.213329e+01 7.588659e-01 (6 -> 13) > Excitation energies: 13 4.534242e-01 1.233840e+01 7.128347e-01 (6 -> 12) > Excitation energies: 14 4.537892e-01 1.234833e+01 7.511013e-01 (5 -> 12) > Excitation energies: 15 5.479722e-01 1.491120e+01 1.054598e-02 (5 -> 13) > Excitation energies: 16 5.481345e-01 1.491562e+01 9.677319e-01 (4 -> 8) > Excitation energies: 17 5.875409e-01 1.598793e+01 4.263089e-01 (5 -> 13) > Excitation energies: 18 6.212678e-01 1.690569e+01 -6.285547e-01 (4 -> 10) > Excitation energies: 19 6.927376e-01 1.885050e+01 1.510569e-02 (6 -> 11) > Excitation energies: 20 6.971571e-01 1.897076e+01 1.515283e-02 (5 -> 11) > Excitation energies: 21 7.856870e-01 2.137980e+01 9.832694e-01 (4 -> 12) > Excitation energies: 22 7.874893e-01 2.142884e+01 8.904790e-03 (4 -> 11) > Excitation energies: 23 7.882865e-01 2.145054e+01 7.759635e-03 (6 -> 9) > Excitation energies: 24 7.919177e-01 2.154935e+01 9.467385e-03 (4 -> 12) > Excitation energies: 25 7.927027e-01 2.157071e+01 9.499790e-02 (4 -> 13) > Excitation energies: 26 7.936702e-01 2.159704e+01 9.629019e-01 (4 -> 13) > Excitation energies: 27 8.112906e-01 2.207652e+01 -5.969078e-02 (4 -> 10) > Excitation energies: 28 9.127634e-01 2.483775e+01 2.445014e-02 (4 -> 8) > Excitation energies: 29 9.130459e-01 2.484544e+01 5.312160e-02 (4 -> 11) > Excitation energies: 30 9.255129e-01 2.518469e+01 7.049391e-01 (4 -> 11) > Excitation energies: 31 9.601279e-01 2.612662e+01 9.987226e-01 (3 -> 10) > Excitation energies: 32 9.650848e-01 2.626151e+01 9.926154e-01 (2 -> 10) > Excitation energies: 33 1.115765e+00 3.036176e+01 9.987809e-01 (3 -> 11) > Excitation energies: 34 1.119770e+00 3.047073e+01 9.844668e-01 (2 -> 11) > Excitation energies: 35 1.128536e+00 3.070927e+01 8.345158e-01 (3 -> 12) > Excitation energies: 36 1.139213e+00 3.099981e+01 9.564035e-01 (2 -> 12) > Excitation energies: 37 1.144073e+00 3.113205e+01 7.591350e-01 (3 -> 13) > Excitation energies: 38 1.146687e+00 3.120319e+01 7.315856e-01 (2 -> 13) > Excitation energies: 39 1.181855e+00 3.216018e+01 3.893227e-01 (1 -> 10) > Excitation energies: 40 1.213674e+00 3.302602e+01 1.549221e-01 (4 -> 12) > Excitation energies: 41 1.221700e+00 3.324440e+01 -2.786352e-01 (1 -> 11) > Excitation energies: 42 1.235870e+00 3.362999e+01 -5.431475e-01 (1 -> 11) > Excitation energies: 43 1.306703e+00 3.555748e+01 9.974431e-01 (0 -> 7) > Excitation energies: 44 1.403658e+00 3.819579e+01 9.992188e-01 (0 -> 8) > Excitation energies: 45 1.404260e+00 3.821216e+01 9.991723e-01 (0 -> 9) > Excitation energies: 46 1.600478e+00 4.355156e+01 9.744169e-01 (0 -> 10) > Excitation energies: 47 1.718853e+00 4.677274e+01 9.911691e-01 (0 -> 11) > Excitation energies: 48 1.733070e+00 4.715960e+01 9.955412e-01 (0 -> 12) > Excitation energies: 49 1.743159e+00 4.743415e+01 9.950831e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 > Total dipole moment: 1 8.215257e+00 -1.851243e-01 9.482529e-03 8.217348e+00 2.088110e+01 -4.705392e-01 2.410219e-02 2.088642e+01 > Total dipole moment: 2 6.904887e+00 -1.583927e-01 8.649099e-04 6.906703e+00 1.755047e+01 -4.025942e-01 2.198382e-03 1.755509e+01 > Total dipole moment: 3 8.127281e+00 -1.737469e-01 6.236231e-03 8.129141e+00 2.065749e+01 -4.416207e-01 1.585092e-02 2.066222e+01 > Total dipole moment: 4 7.989887e+00 -1.828180e-01 7.617061e-03 7.991982e+00 2.030827e+01 -4.646772e-01 1.936064e-02 2.031360e+01 > Total dipole moment: 5 6.904441e+00 -1.583822e-01 8.611460e-04 6.906257e+00 1.754934e+01 -4.025675e-01 2.188815e-03 1.755396e+01 > Total dipole moment: 6 7.232825e+00 -1.755290e-01 1.620670e-03 7.234954e+00 1.838401e+01 -4.461502e-01 4.119333e-03 1.838942e+01 > Total dipole moment: 7 7.048515e+00 -1.618837e-01 1.749923e-03 7.050374e+00 1.791554e+01 -4.114674e-01 4.447860e-03 1.792027e+01 > Total dipole moment: 8 6.975307e+00 -1.591942e-01 9.656609e-04 6.977124e+00 1.772947e+01 -4.046313e-01 2.454466e-03 1.773408e+01 > Total dipole moment: 9 7.268995e+00 -2.755841e-01 -3.265692e-02 7.274291e+00 1.847595e+01 -7.004650e-01 -8.300564e-02 1.848941e+01 > Total dipole moment: 10 6.921416e+00 -1.605199e-01 7.698218e-04 6.923278e+00 1.759249e+01 -4.080010e-01 1.956692e-03 1.759722e+01 > Total dipole moment: 11 6.905583e+00 -1.593405e-01 8.423834e-04 6.907421e+00 1.755224e+01 -4.050034e-01 2.141126e-03 1.755692e+01 > Total dipole moment: 12 7.064123e+00 5.165461e-02 2.657857e-02 7.064362e+00 1.795521e+01 1.312930e-01 6.755600e-02 1.795582e+01 > Total dipole moment: 13 7.027237e+00 -3.307290e-01 -1.362263e-03 7.035016e+00 1.786146e+01 -8.406294e-01 -3.462528e-03 1.788123e+01 > Total dipole moment: 14 7.137633e+00 -2.118219e-01 1.053250e-02 7.140783e+00 1.814206e+01 -5.383977e-01 2.677094e-02 1.815006e+01 > Total dipole moment: 15 6.903735e+00 -1.583504e-01 8.605748e-04 6.905551e+00 1.754755e+01 -4.024866e-01 2.187363e-03 1.755216e+01 > Total dipole moment: 16 7.963307e+00 -1.915878e-01 1.007509e-04 7.965611e+00 2.024071e+01 -4.869677e-01 2.560832e-04 2.024657e+01 > Total dipole moment: 17 6.986456e+00 -1.407003e-01 6.482621e-03 6.987876e+00 1.775780e+01 -3.576245e-01 1.647718e-02 1.776141e+01 > Total dipole moment: 18 7.078664e+00 -1.507537e-01 4.124893e-03 7.080270e+00 1.799217e+01 -3.831778e-01 1.048443e-02 1.799626e+01 > Total dipole moment: 19 6.904002e+00 -1.584005e-01 8.494682e-04 6.905819e+00 1.754823e+01 -4.026141e-01 2.159133e-03 1.755285e+01 > Total dipole moment: 20 6.904004e+00 -1.583946e-01 8.468062e-04 6.905821e+00 1.754823e+01 -4.025990e-01 2.152367e-03 1.755285e+01 > Total dipole moment: 21 7.013286e+00 -5.103002e-01 -1.449593e-02 7.031841e+00 1.782600e+01 -1.297054e+00 -3.684497e-02 1.787316e+01 > Total dipole moment: 22 6.903783e+00 -1.583760e-01 8.546429e-04 6.905599e+00 1.754767e+01 -4.025516e-01 2.172286e-03 1.755229e+01 > Total dipole moment: 23 6.903776e+00 -1.583836e-01 8.567884e-04 6.905593e+00 1.754765e+01 -4.025711e-01 2.177739e-03 1.755227e+01 > Total dipole moment: 24 6.903792e+00 -1.583775e-01 8.572817e-04 6.905608e+00 1.754769e+01 -4.025556e-01 2.178993e-03 1.755231e+01 > Total dipole moment: 25 6.905563e+00 -1.552907e-01 1.145943e-03 6.907309e+00 1.755219e+01 -3.947096e-01 2.912698e-03 1.755663e+01 > Total dipole moment: 26 7.073886e+00 1.692814e-01 3.291835e-02 7.075988e+00 1.798003e+01 4.302705e-01 8.367011e-02 1.798537e+01 > Total dipole moment: 27 6.907551e+00 -1.585215e-01 8.017560e-04 6.909369e+00 1.755725e+01 -4.029215e-01 2.037861e-03 1.756187e+01 > Total dipole moment: 28 6.904600e+00 -1.585307e-01 8.317793e-04 6.906420e+00 1.754975e+01 -4.029448e-01 2.114173e-03 1.755437e+01 > Total dipole moment: 29 6.905376e+00 -1.587806e-01 7.388395e-04 6.907202e+00 1.755172e+01 -4.035802e-01 1.877943e-03 1.755636e+01 > Total dipole moment: 30 7.066348e+00 -2.136605e-01 -1.848578e-02 7.069602e+00 1.796087e+01 -5.430709e-01 -4.698618e-02 1.796914e+01 > Total dipole moment: 31 6.207801e+00 -1.520079e-01 -5.027170e-03 6.209664e+00 1.577866e+01 -3.863655e-01 -1.277779e-02 1.578339e+01 > Total dipole moment: 32 6.217682e+00 -1.475375e-01 -4.258050e-03 6.219433e+00 1.580377e+01 -3.750030e-01 -1.082289e-02 1.580823e+01 > Total dipole moment: 33 6.299650e+00 -2.573611e-01 -4.082600e-02 6.305037e+00 1.601212e+01 -6.541469e-01 -1.037694e-01 1.602581e+01 > Total dipole moment: 34 6.310897e+00 -2.526670e-01 -3.896885e-02 6.316073e+00 1.604070e+01 -6.422157e-01 -9.904895e-02 1.605386e+01 > Total dipole moment: 35 6.303399e+00 -3.720704e-01 -7.332558e-03 6.314375e+00 1.602165e+01 -9.457089e-01 -1.863751e-02 1.604954e+01 > Total dipole moment: 36 6.160930e+00 -4.754700e-01 -1.129513e-02 6.179260e+00 1.565952e+01 -1.208524e+00 -2.870937e-02 1.570612e+01 > Total dipole moment: 37 6.234563e+00 1.144217e-01 3.031750e-02 6.235687e+00 1.584668e+01 2.908311e-01 7.705942e-02 1.584954e+01 > Total dipole moment: 38 6.231373e+00 1.870358e-01 3.585076e-02 6.234283e+00 1.583857e+01 4.753978e-01 9.112357e-02 1.584597e+01 > Total dipole moment: 39 6.783235e+00 -1.505670e-01 -8.441393e-04 6.784906e+00 1.724127e+01 -3.827033e-01 -2.145589e-03 1.724551e+01 > Total dipole moment: 40 6.902010e+00 -1.682911e-01 5.700925e-05 6.904062e+00 1.754316e+01 -4.277533e-01 1.449031e-04 1.754838e+01 > Total dipole moment: 41 6.868849e+00 -1.606674e-01 -1.742763e-03 6.870728e+00 1.745888e+01 -4.083758e-01 -4.429663e-03 1.746365e+01 > Total dipole moment: 42 6.644530e+00 -1.361691e-01 -7.300892e-03 6.645930e+00 1.688872e+01 -3.461073e-01 -1.855702e-02 1.689227e+01 > Total dipole moment: 43 7.495341e+00 -1.692988e-01 3.043169e-03 7.497253e+00 1.905126e+01 -4.303147e-01 7.734964e-03 1.905612e+01 > Total dipole moment: 44 7.327501e+00 -1.681310e-01 1.647833e-03 7.329430e+00 1.862465e+01 -4.273465e-01 4.188376e-03 1.862956e+01 > Total dipole moment: 45 7.324907e+00 -1.558015e-01 -6.220173e-04 7.326563e+00 1.861806e+01 -3.960081e-01 -1.581011e-03 1.862227e+01 > Total dipole moment: 46 6.392639e+00 -1.572292e-01 -5.368428e-03 6.394575e+00 1.624847e+01 -3.996368e-01 -1.364519e-02 1.625339e+01 > Total dipole moment: 47 6.454709e+00 -2.594861e-01 -4.053048e-02 6.460050e+00 1.640624e+01 -6.595481e-01 -1.030182e-01 1.641981e+01 > Total dipole moment: 48 6.310243e+00 -4.958049e-01 -1.317201e-02 6.329705e+00 1.603904e+01 -1.260211e+00 -3.347992e-02 1.608851e+01 > Total dipole moment: 49 6.372593e+00 2.249212e-01 3.855824e-02 6.376678e+00 1.619752e+01 5.716928e-01 9.800528e-02 1.620790e+01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 > Electronic dipole moment: 1 8.243219e+00 -1.740201e-01 2.355206e-02 8.245089e+00 2.095218e+01 -4.423152e-01 5.986339e-02 2.095693e+01 > Electronic dipole moment: 2 6.932849e+00 -1.472885e-01 1.493444e-02 6.934429e+00 1.762155e+01 -3.743702e-01 3.795958e-02 1.762556e+01 > Electronic dipole moment: 3 8.155243e+00 -1.626427e-01 2.030577e-02 8.156890e+00 2.072856e+01 -4.133967e-01 5.161212e-02 2.073275e+01 > Electronic dipole moment: 4 8.017849e+00 -1.717139e-01 2.168659e-02 8.019717e+00 2.037934e+01 -4.364532e-01 5.512184e-02 2.038409e+01 > Electronic dipole moment: 5 6.932403e+00 -1.472780e-01 1.493068e-02 6.933983e+00 1.762041e+01 -3.743434e-01 3.795001e-02 1.762443e+01 > Electronic dipole moment: 6 7.260787e+00 -1.644248e-01 1.569020e-02 7.262665e+00 1.845508e+01 -4.179262e-01 3.988053e-02 1.845986e+01 > Electronic dipole moment: 7 7.076477e+00 -1.507795e-01 1.581946e-02 7.078101e+00 1.798662e+01 -3.832433e-01 4.020906e-02 1.799074e+01 > Electronic dipole moment: 8 7.003269e+00 -1.480900e-01 1.503519e-02 7.004851e+00 1.780054e+01 -3.764073e-01 3.821566e-02 1.780456e+01 > Electronic dipole moment: 9 7.296957e+00 -2.644799e-01 -1.858739e-02 7.301773e+00 1.854702e+01 -6.722409e-01 -4.724444e-02 1.855926e+01 > Electronic dipole moment: 10 6.949379e+00 -1.494157e-01 1.483936e-02 6.951000e+00 1.766356e+01 -3.797770e-01 3.771789e-02 1.766768e+01 > Electronic dipole moment: 11 6.933545e+00 -1.482364e-01 1.491192e-02 6.935145e+00 1.762332e+01 -3.767793e-01 3.790232e-02 1.762739e+01 > Electronic dipole moment: 12 7.092085e+00 6.275880e-02 4.064811e-02 7.092479e+00 1.802629e+01 1.595170e-01 1.033172e-01 1.802729e+01 > Electronic dipole moment: 13 7.055199e+00 -3.196248e-01 1.270727e-02 7.062447e+00 1.793253e+01 -8.124053e-01 3.229867e-02 1.795095e+01 > Electronic dipole moment: 14 7.165595e+00 -2.007177e-01 2.460203e-02 7.168447e+00 1.821313e+01 -5.101737e-01 6.253214e-02 1.822038e+01 > Electronic dipole moment: 15 6.931697e+00 -1.472462e-01 1.493011e-02 6.933277e+00 1.761862e+01 -3.742626e-01 3.794856e-02 1.762264e+01 > Electronic dipole moment: 16 7.991269e+00 -1.804836e-01 1.417028e-02 7.993319e+00 2.031178e+01 -4.587437e-01 3.601728e-02 2.031700e+01 > Electronic dipole moment: 17 7.014418e+00 -1.295961e-01 2.055216e-02 7.015645e+00 1.782888e+01 -3.294005e-01 5.223838e-02 1.783200e+01 > Electronic dipole moment: 18 7.106626e+00 -1.396495e-01 1.819443e-02 7.108021e+00 1.806325e+01 -3.549538e-01 4.624563e-02 1.806679e+01 > Electronic dipole moment: 19 6.931965e+00 -1.472964e-01 1.491900e-02 6.933545e+00 1.761930e+01 -3.743901e-01 3.792033e-02 1.762332e+01 > Electronic dipole moment: 20 6.931966e+00 -1.472904e-01 1.491634e-02 6.933547e+00 1.761930e+01 -3.743749e-01 3.791356e-02 1.762332e+01 > Electronic dipole moment: 21 7.041248e+00 -4.991960e-01 -4.263912e-04 7.058921e+00 1.789707e+01 -1.268830e+00 -1.083779e-03 1.794199e+01 > Electronic dipole moment: 22 6.931745e+00 -1.472718e-01 1.492418e-02 6.933325e+00 1.761874e+01 -3.743276e-01 3.793348e-02 1.762276e+01 > Electronic dipole moment: 23 6.931738e+00 -1.472794e-01 1.492632e-02 6.933319e+00 1.761872e+01 -3.743470e-01 3.793893e-02 1.762274e+01 > Electronic dipole moment: 24 6.931754e+00 -1.472734e-01 1.492682e-02 6.933334e+00 1.761876e+01 -3.743316e-01 3.794019e-02 1.762278e+01 > Electronic dipole moment: 25 6.933525e+00 -1.441865e-01 1.521548e-02 6.935040e+00 1.762327e+01 -3.664855e-01 3.867389e-02 1.762712e+01 > Electronic dipole moment: 26 7.101848e+00 1.803856e-01 4.698788e-02 7.104294e+00 1.805110e+01 4.584946e-01 1.194313e-01 1.805732e+01 > Electronic dipole moment: 27 6.935513e+00 -1.474173e-01 1.487129e-02 6.937095e+00 1.762832e+01 -3.746975e-01 3.779906e-02 1.763234e+01 > Electronic dipole moment: 28 6.932562e+00 -1.474265e-01 1.490131e-02 6.934145e+00 1.762082e+01 -3.747208e-01 3.787537e-02 1.762484e+01 > Electronic dipole moment: 29 6.933338e+00 -1.476764e-01 1.480837e-02 6.934927e+00 1.762279e+01 -3.753562e-01 3.763914e-02 1.762683e+01 > Electronic dipole moment: 30 7.094310e+00 -2.025563e-01 -4.416246e-03 7.097203e+00 1.803194e+01 -5.148469e-01 -1.122498e-02 1.803929e+01 > Electronic dipole moment: 31 6.235763e+00 -1.409037e-01 9.042364e-03 6.237361e+00 1.584973e+01 -3.581415e-01 2.298340e-02 1.585379e+01 > Electronic dipole moment: 32 6.245644e+00 -1.364333e-01 9.811484e-03 6.247142e+00 1.587485e+01 -3.467790e-01 2.493831e-02 1.587865e+01 > Electronic dipole moment: 33 6.327612e+00 -2.462569e-01 -2.675647e-02 6.332459e+00 1.608319e+01 -6.259228e-01 -6.800817e-02 1.609551e+01 > Electronic dipole moment: 34 6.338859e+00 -2.415629e-01 -2.489931e-02 6.343509e+00 1.611178e+01 -6.139916e-01 -6.328775e-02 1.612359e+01 > Electronic dipole moment: 35 6.331361e+00 -3.609662e-01 6.736976e-03 6.341647e+00 1.609272e+01 -9.174848e-01 1.712369e-02 1.611886e+01 > Electronic dipole moment: 36 6.188892e+00 -4.643658e-01 2.774400e-03 6.206289e+00 1.573060e+01 -1.180300e+00 7.051823e-03 1.577482e+01 > Electronic dipole moment: 37 6.262525e+00 1.255259e-01 4.438704e-02 6.263941e+00 1.591776e+01 3.190551e-01 1.128206e-01 1.592135e+01 > Electronic dipole moment: 38 6.259335e+00 1.981400e-01 4.992030e-02 6.262670e+00 1.590965e+01 5.036218e-01 1.268848e-01 1.591812e+01 > Electronic dipole moment: 39 6.811197e+00 -1.394628e-01 1.322539e-02 6.812638e+00 1.731234e+01 -3.544793e-01 3.361561e-02 1.731600e+01 > Electronic dipole moment: 40 6.929972e+00 -1.571869e-01 1.412654e-02 6.931769e+00 1.761424e+01 -3.995293e-01 3.590610e-02 1.761880e+01 > Electronic dipole moment: 41 6.896811e+00 -1.495632e-01 1.232677e-02 6.898443e+00 1.752995e+01 -3.801518e-01 3.133153e-02 1.753410e+01 > Electronic dipole moment: 42 6.672492e+00 -1.250649e-01 6.768642e-03 6.673668e+00 1.695979e+01 -3.178833e-01 1.720418e-02 1.696278e+01 > Electronic dipole moment: 43 7.523303e+00 -1.581946e-01 1.711270e-02 7.524985e+00 1.912233e+01 -4.020906e-01 4.349616e-02 1.912661e+01 > Electronic dipole moment: 44 7.355463e+00 -1.570268e-01 1.571737e-02 7.357156e+00 1.869573e+01 -3.991225e-01 3.994957e-02 1.870003e+01 > Electronic dipole moment: 45 7.352869e+00 -1.446974e-01 1.344752e-02 7.354305e+00 1.868913e+01 -3.677841e-01 3.418018e-02 1.869278e+01 > Electronic dipole moment: 46 6.420601e+00 -1.461250e-01 8.701106e-03 6.422270e+00 1.631954e+01 -3.714127e-01 2.211601e-02 1.632378e+01 > Electronic dipole moment: 47 6.482671e+00 -2.483819e-01 -2.646095e-02 6.487482e+00 1.647731e+01 -6.313240e-01 -6.725703e-02 1.648954e+01 > Electronic dipole moment: 48 6.338205e+00 -4.847007e-01 8.975221e-04 6.356712e+00 1.611011e+01 -1.231987e+00 2.281274e-03 1.615715e+01 > Electronic dipole moment: 49 6.400555e+00 2.360254e-01 5.262777e-02 6.405122e+00 1.626859e+01 5.999169e-01 1.337665e-01 1.628020e+01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 -1.077070e-03 3.812321e-04 7.032135e-03 7.124349e-03 -2.737638e-03 9.689955e-04 1.787391e-02 1.810829e-02 > Transition dipole moment: 0 -> 2 2.469779e-06 1.028338e-05 2.125946e-04 2.128575e-04 6.277553e-06 2.613776e-05 5.403616e-04 5.410298e-04 > Transition dipole moment: 0 -> 3 -3.053177e-02 -4.694410e-03 6.152195e-03 3.149724e-02 -7.760403e-02 -1.193200e-02 1.563732e-02 8.005801e-02 > Transition dipole moment: 0 -> 4 -1.356662e-01 4.641565e-03 1.915567e-03 1.357591e-01 -3.448292e-01 1.179768e-02 4.868886e-03 3.450653e-01 > Transition dipole moment: 0 -> 5 -2.162948e-03 1.948434e-04 2.865492e-04 2.190529e-03 -5.497666e-03 4.952427e-04 7.283355e-04 5.567770e-03 > Transition dipole moment: 0 -> 6 -7.765530e-03 -1.254082e-02 -1.692010e-01 1.698428e-01 -1.973801e-02 -3.187560e-02 -4.300662e-01 4.316973e-01 > Transition dipole moment: 0 -> 7 -4.737460e-02 8.852719e-03 -4.146623e-03 4.837270e-02 -1.204142e-01 2.250137e-02 -1.053967e-02 1.229512e-01 > Transition dipole moment: 0 -> 8 1.511795e-04 2.629413e-03 8.255587e-03 8.665529e-03 3.842601e-04 6.683303e-03 2.098361e-02 2.202558e-02 > Transition dipole moment: 0 -> 9 -1.128908e-02 2.313150e-02 4.643135e-01 4.650264e-01 -2.869398e-02 5.879442e-02 1.180168e+00 1.181980e+00 > Transition dipole moment: 0 -> 10 2.864274e-03 2.099805e-02 2.550754e-02 3.316258e-02 7.280260e-03 5.337172e-02 6.483371e-02 8.429088e-02 > Transition dipole moment: 0 -> 11 1.214073e-02 1.374935e-02 6.006894e-04 1.835219e-02 3.085867e-02 3.494736e-02 1.526800e-03 4.664661e-02 > Transition dipole moment: 0 -> 12 -4.236499e-03 -4.921397e-02 1.572701e-01 1.648449e-01 -1.076811e-02 -1.250894e-01 3.997408e-01 4.189941e-01 > Transition dipole moment: 0 -> 13 6.501234e-02 1.889261e-01 1.030123e-01 2.247915e-01 1.652449e-01 4.802025e-01 2.618312e-01 5.713632e-01 > Transition dipole moment: 0 -> 14 -7.322160e-03 -1.536382e-01 3.469437e-01 3.795105e-01 -1.861108e-02 -3.905094e-01 8.818431e-01 9.646197e-01 > Transition dipole moment: 0 -> 15 6.675984e-04 -1.914657e-03 -3.827996e-04 2.063524e-03 1.696866e-03 -4.866573e-03 -9.729797e-04 5.244957e-03 > Transition dipole moment: 0 -> 16 7.112541e-04 -1.558998e-03 8.271022e-02 8.272797e-02 1.807828e-03 -3.962579e-03 2.102285e-01 2.102736e-01 > Transition dipole moment: 0 -> 17 9.488017e-02 -6.560346e-03 -1.164968e-03 9.511384e-02 2.411614e-01 -1.667474e-02 -2.961053e-03 2.417553e-01 > Transition dipole moment: 0 -> 18 5.539025e-01 -1.623526e-02 1.292289e-04 5.541404e-01 1.407880e+00 -4.126593e-02 3.284672e-04 1.408485e+00 > Transition dipole moment: 0 -> 19 -4.396134e-04 -1.420893e-03 4.403838e-03 4.648224e-03 -1.117386e-03 -3.611551e-03 1.119344e-02 1.181461e-02 > Transition dipole moment: 0 -> 20 -4.614888e-03 4.907799e-03 1.044537e-03 6.817239e-03 -1.172988e-02 1.247438e-02 2.654948e-03 1.732770e-02 > Transition dipole moment: 0 -> 21 -5.476240e-03 1.616061e-02 1.754332e-01 1.762611e-01 -1.391922e-02 4.107619e-02 4.459069e-01 4.480111e-01 > Transition dipole moment: 0 -> 22 -1.909874e-03 1.836492e-03 -2.088732e-04 2.657809e-03 -4.854417e-03 4.667899e-03 -5.309028e-04 6.755479e-03 > Transition dipole moment: 0 -> 23 2.904065e-04 -4.558609e-04 1.278966e-03 1.388488e-03 7.381399e-04 -1.158683e-03 3.250808e-03 3.529185e-03 > Transition dipole moment: 0 -> 24 -8.779237e-04 2.337690e-03 2.481857e-03 3.520676e-03 -2.231460e-03 5.941815e-03 6.308253e-03 8.948667e-03 > Transition dipole moment: 0 -> 25 -3.453144e-03 2.019750e-02 -3.382600e-03 2.076789e-02 -8.777018e-03 5.133694e-02 -8.597714e-03 5.278672e-02 > Transition dipole moment: 0 -> 26 -5.432627e-03 1.916400e-01 -1.466693e-02 1.922772e-01 -1.380836e-02 4.871004e-01 -3.727962e-02 4.887200e-01 > Transition dipole moment: 0 -> 27 6.975410e-02 -5.156487e-03 6.922851e-05 6.994447e-02 1.772973e-01 -1.310649e-02 1.759614e-04 1.777811e-01 > Transition dipole moment: 0 -> 28 -9.354153e-04 -2.614441e-05 3.529019e-03 3.650981e-03 -2.377589e-03 -6.645247e-05 8.969874e-03 9.279870e-03 > Transition dipole moment: 0 -> 29 1.070638e-03 6.663606e-04 3.526050e-03 3.744774e-03 2.721290e-03 1.693720e-03 8.962328e-03 9.518268e-03 > Transition dipole moment: 0 -> 30 4.424993e-02 -1.517736e-02 5.099231e-03 4.705753e-02 1.124721e-01 -3.857702e-02 1.296095e-02 1.196083e-01 > Transition dipole moment: 0 -> 31 -9.229369e-04 6.762046e-03 -2.454282e-02 2.547404e-02 -2.345872e-03 1.718741e-02 -6.238163e-02 6.474857e-02 > Transition dipole moment: 0 -> 32 -1.771487e-02 -2.365960e-02 -7.223570e-03 3.042652e-02 -4.502671e-02 -6.013673e-02 -1.836049e-02 7.733653e-02 > Transition dipole moment: 0 -> 33 1.170774e-03 -1.126516e-02 5.435789e-02 5.552526e-02 2.975811e-03 -2.863319e-02 1.381640e-01 1.411312e-01 > Transition dipole moment: 0 -> 34 2.255524e-02 5.005325e-02 1.506652e-02 5.693037e-02 5.732972e-02 1.272227e-01 3.829528e-02 1.447026e-01 > Transition dipole moment: 0 -> 35 6.242468e-02 1.087139e-02 -8.223167e-03 6.389560e-02 1.586677e-01 2.763232e-02 -2.090121e-02 1.624065e-01 > Transition dipole moment: 0 -> 36 9.697395e-03 -1.087432e-02 3.263823e-02 3.574275e-02 2.464832e-02 -2.763977e-02 8.295812e-02 9.084903e-02 > Transition dipole moment: 0 -> 37 -2.566501e-02 3.764235e-02 2.141093e-02 5.033952e-02 -6.523396e-02 9.567734e-02 5.442116e-02 1.279503e-01 > Transition dipole moment: 0 -> 38 1.969527e-02 -3.140030e-02 1.567191e-02 4.024291e-02 5.006040e-02 -7.981163e-02 3.983403e-02 1.022873e-01 > Transition dipole moment: 0 -> 39 9.648616e-02 -2.787609e-03 3.309712e-03 9.658315e-02 2.452434e-01 -7.085398e-03 8.412450e-03 2.454899e-01 > Transition dipole moment: 0 -> 40 -2.107345e-02 2.852702e-03 2.175116e-02 3.041942e-02 -5.356337e-02 7.250846e-03 5.528594e-02 7.731846e-02 > Transition dipole moment: 0 -> 41 7.952223e-02 -2.061286e-02 -2.621619e-03 8.219214e-02 2.021254e-01 -5.239267e-02 -6.663493e-03 2.089116e-01 > Transition dipole moment: 0 -> 42 2.201735e-01 -1.869439e-02 -2.076192e-03 2.209755e-01 5.596254e-01 -4.751641e-02 -5.277154e-03 5.616638e-01 > Transition dipole moment: 0 -> 43 -4.367475e-02 2.854615e-03 9.494814e-04 4.377824e-02 -1.110102e-01 7.255710e-03 2.413342e-03 1.112732e-01 > Transition dipole moment: 0 -> 44 -1.391725e-03 3.118594e-03 7.318562e-02 7.326525e-02 -3.537413e-03 7.926676e-03 1.860193e-01 1.862217e-01 > Transition dipole moment: 0 -> 45 -9.656598e-03 8.792484e-02 3.157249e-03 8.850986e-02 -2.454463e-02 2.234827e-01 8.024929e-03 2.249697e-01 > Transition dipole moment: 0 -> 46 2.635831e-01 -2.961492e-03 1.765364e-03 2.636057e-01 6.699616e-01 -7.527362e-03 4.487108e-03 6.700189e-01 > Transition dipole moment: 0 -> 47 -6.079669e-02 -4.466810e-03 1.892767e-03 6.098994e-02 -1.545298e-01 -1.135350e-02 4.810934e-03 1.550210e-01 > Transition dipole moment: 0 -> 48 7.178048e-03 -1.649578e-03 -3.422288e-02 3.500644e-02 1.824478e-02 -4.192811e-03 -8.698590e-02 8.897752e-02 > Transition dipole moment: 0 -> 49 1.590115e-02 -3.488209e-02 2.207944e-03 3.839899e-02 4.041671e-02 -8.866146e-02 5.612035e-03 9.760051e-02 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 3.951928e-02 1.075383e+00 > Core repulsion: 2.666814e+01 7.256829e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): 1.270573e+01 3.457432e+02 > Total: 1.274525e+01 3.468186e+02 > Error: 1.404046e-03 3.820633e-02 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -4.537350e-04 3.777940e-02 -9.260299e-06 -2.401062e-04 1.999200e-02 -4.900339e-06 > Atom coordinates: 1 C 2.823361e+00 -2.835998e-02 3.779260e-03 1.494058e+00 -1.500746e-02 1.999898e-03 > Atom coordinates: 2 H -6.640229e-01 1.972183e+00 1.903922e-03 -3.513858e-01 1.043634e+00 1.007512e-03 > Atom coordinates: 3 H -6.980655e-01 -9.857700e-01 -1.742375e+00 -3.694003e-01 -5.216470e-01 -9.220253e-01 > Atom coordinates: 4 H -7.017336e-01 -9.864088e-01 1.707667e+00 -3.713414e-01 -5.219850e-01 9.036584e-01 > Atom coordinates: 5 H 3.501980e+00 9.852447e-01 -1.706477e+00 1.853168e+00 5.213690e-01 -9.030288e-01 > Atom coordinates: 6 H 3.460512e+00 9.928272e-01 1.724094e+00 1.831224e+00 5.253815e-01 9.123511e-01 > Atom coordinates: 7 H 3.517378e+00 -1.970736e+00 -6.154393e-06 1.861316e+00 -1.042869e+00 -3.256764e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965596e-04 7.459748e-01 2.121217e-03 5.273566e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -5.767180e-02 -1.916472e-03 -1.174841e-03 -4.805427e+00 -1.596875e-01 -9.789207e-02 > Atom momenta: 1 C 6.209737e-02 -1.792619e-03 -2.405785e-05 5.174182e+00 -1.493676e-01 -2.004589e-03 > Atom momenta: 2 H -2.789436e-02 5.099998e-02 1.513493e-04 -2.324261e+00 4.249507e+00 1.261098e-02 > Atom momenta: 3 H -2.617546e-02 -2.308232e-02 -4.075997e-02 -2.181035e+00 -1.923304e+00 -3.396271e+00 > Atom momenta: 4 H -2.700221e-02 -2.384696e-02 4.142468e-02 -2.249923e+00 -1.987017e+00 3.451657e+00 > Atom momenta: 5 H 2.552403e-02 2.754898e-02 -4.686216e-02 2.126756e+00 2.295482e+00 -3.904728e+00 > Atom momenta: 6 H 2.463315e-02 2.780016e-02 4.731050e-02 2.052525e+00 2.316411e+00 3.942085e+00 > Atom momenta: 7 H 2.648928e-02 -5.571074e-02 -6.550167e-05 2.207184e+00 -4.642024e+00 -5.457840e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -3.397477e+00 -9.245079e+01 > Energy of MO: 1 occ -2.913132e+00 -7.927099e+01 > Energy of MO: 2 occ -2.783910e+00 -7.575464e+01 > Energy of MO: 3 occ -2.779491e+00 -7.563441e+01 > Energy of MO: 4 occ -2.557143e+00 -6.958397e+01 > Energy of MO: 5 occ -2.291400e+00 -6.235267e+01 > Energy of MO: 6 occ -2.284728e+00 -6.217111e+01 > Energy of MO: 7 unocc -2.086175e+00 -5.676818e+01 > Energy of MO: 8 unocc -1.992264e+00 -5.421270e+01 > Energy of MO: 9 unocc -1.991427e+00 -5.418993e+01 > Energy of MO: 10 unocc -1.816693e+00 -4.943514e+01 > Energy of MO: 11 unocc -1.660903e+00 -4.519583e+01 > Energy of MO: 12 unocc -1.641988e+00 -4.468112e+01 > Energy of MO: 13 unocc -1.631873e+00 -4.440589e+01 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): 1.251494e+01 3.405516e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.661203e+01 7.241559e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.830721e-02 -1.081540e-02 -1.397623e-02 3.337074e-02 -7.194978e-02 -2.749001e-02 -3.552405e-02 8.481998e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404633e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796471e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 1.399530e-01 3.808346e+00 9.664333e-01 (6 -> 7) > Excitation energies: 2 1.475099e-01 4.013980e+00 2.921489e-02 (6 -> 7) > Excitation energies: 3 2.643266e-01 7.192749e+00 9.965302e-01 (6 -> 9) > Excitation energies: 4 2.668099e-01 7.260326e+00 9.379959e-01 (6 -> 8) > Excitation energies: 5 2.718823e-01 7.398352e+00 1.919698e-02 (6 -> 8) > Excitation energies: 6 2.747509e-01 7.476413e+00 9.606600e-01 (6 -> 10) > Excitation energies: 7 2.753714e-01 7.493297e+00 3.405993e-01 (6 -> 8) > Excitation energies: 8 2.834423e-01 7.712920e+00 2.252557e-01 (5 -> 7) > Excitation energies: 9 4.169126e-01 1.134486e+01 9.795122e-01 (6 -> 11) > Excitation energies: 10 4.260127e-01 1.159249e+01 -1.060770e-01 (5 -> 7) > Excitation energies: 11 4.419714e-01 1.202675e+01 -5.450064e-02 (6 -> 12) > Excitation energies: 12 4.446358e-01 1.209925e+01 7.581472e-01 (6 -> 13) > Excitation energies: 13 4.521747e-01 1.230440e+01 7.121579e-01 (6 -> 12) > Excitation energies: 14 4.525339e-01 1.231417e+01 7.502035e-01 (5 -> 12) > Excitation energies: 15 5.471800e-01 1.488964e+01 1.063712e-02 (5 -> 13) > Excitation energies: 16 5.473345e-01 1.489385e+01 9.652615e-01 (4 -> 8) > Excitation energies: 17 5.861748e-01 1.595075e+01 4.273678e-01 (5 -> 13) > Excitation energies: 18 6.205089e-01 1.688504e+01 -6.295213e-01 (4 -> 10) > Excitation energies: 19 6.923526e-01 1.884002e+01 1.504659e-02 (6 -> 11) > Excitation energies: 20 6.967566e-01 1.895986e+01 1.508772e-02 (5 -> 11) > Excitation energies: 21 7.841460e-01 2.133787e+01 9.831259e-01 (4 -> 12) > Excitation energies: 22 7.866132e-01 2.140501e+01 9.097162e-03 (4 -> 11) > Excitation energies: 23 7.874186e-01 2.142692e+01 7.717089e-03 (6 -> 9) > Excitation energies: 24 7.910260e-01 2.152509e+01 1.538564e-02 (4 -> 13) > Excitation energies: 25 7.917976e-01 2.154608e+01 2.969138e-01 (4 -> 13) > Excitation energies: 26 7.921253e-01 2.155500e+01 9.202938e-01 (4 -> 13) > Excitation energies: 27 8.105015e-01 2.205505e+01 -5.973480e-02 (4 -> 10) > Excitation energies: 28 9.114093e-01 2.480091e+01 2.453677e-02 (4 -> 8) > Excitation energies: 29 9.117020e-01 2.480887e+01 5.208843e-02 (4 -> 11) > Excitation energies: 30 9.245266e-01 2.515785e+01 7.040632e-01 (4 -> 11) > Excitation energies: 31 9.593461e-01 2.610534e+01 9.987302e-01 (3 -> 10) > Excitation energies: 32 9.642823e-01 2.623967e+01 9.927082e-01 (2 -> 10) > Excitation energies: 33 1.114908e+00 3.033845e+01 9.987878e-01 (3 -> 11) > Excitation energies: 34 1.118883e+00 3.044661e+01 9.831827e-01 (2 -> 11) > Excitation energies: 35 1.127242e+00 3.067407e+01 8.343719e-01 (3 -> 12) > Excitation energies: 36 1.137879e+00 3.096352e+01 9.568490e-01 (2 -> 12) > Excitation energies: 37 1.142737e+00 3.109570e+01 7.595932e-01 (3 -> 13) > Excitation energies: 38 1.145338e+00 3.116648e+01 7.320328e-01 (2 -> 13) > Excitation energies: 39 1.180879e+00 3.213360e+01 3.897835e-01 (1 -> 10) > Excitation energies: 40 1.212041e+00 3.298159e+01 1.552727e-01 (4 -> 12) > Excitation energies: 41 1.220018e+00 3.319863e+01 -2.838190e-01 (1 -> 11) > Excitation energies: 42 1.233855e+00 3.357517e+01 -5.402018e-01 (1 -> 11) > Excitation energies: 43 1.304337e+00 3.549310e+01 9.974414e-01 (0 -> 7) > Excitation energies: 44 1.400779e+00 3.811744e+01 9.992452e-01 (0 -> 8) > Excitation energies: 45 1.401389e+00 3.813404e+01 9.991988e-01 (0 -> 9) > Excitation energies: 46 1.597642e+00 4.347440e+01 9.745124e-01 (0 -> 10) > Excitation energies: 47 1.715892e+00 4.669218e+01 9.912609e-01 (0 -> 11) > Excitation energies: 48 1.729765e+00 4.706969e+01 9.955192e-01 (0 -> 12) > Excitation energies: 49 1.739837e+00 4.734375e+01 9.950620e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 > Total dipole moment: 1 8.220513e+00 -1.847936e-01 9.590864e-03 8.222595e+00 2.089446e+01 -4.696985e-01 2.437755e-02 2.089976e+01 > Total dipole moment: 2 6.911988e+00 -1.581320e-01 9.845701e-04 6.913796e+00 1.756852e+01 -4.019315e-01 2.502528e-03 1.757312e+01 > Total dipole moment: 3 8.134304e+00 -1.735358e-01 6.351509e-03 8.136157e+00 2.067534e+01 -4.410841e-01 1.614393e-02 2.068005e+01 > Total dipole moment: 4 7.997735e+00 -1.825592e-01 7.734506e-03 7.999822e+00 2.032822e+01 -4.640193e-01 1.965916e-02 2.033352e+01 > Total dipole moment: 5 6.911553e+00 -1.581217e-01 9.808708e-04 6.913361e+00 1.756742e+01 -4.019055e-01 2.493125e-03 1.757201e+01 > Total dipole moment: 6 7.236035e+00 -1.752737e-01 1.679585e-03 7.238157e+00 1.839217e+01 -4.455013e-01 4.269081e-03 1.839756e+01 > Total dipole moment: 7 7.054778e+00 -1.616044e-01 1.863632e-03 7.056629e+00 1.793146e+01 -4.107575e-01 4.736881e-03 1.793616e+01 > Total dipole moment: 8 6.982522e+00 -1.589329e-01 1.085349e-03 6.984331e+00 1.774781e+01 -4.039673e-01 2.758683e-03 1.775240e+01 > Total dipole moment: 9 7.273009e+00 -2.771623e-01 -3.381641e-02 7.278366e+00 1.848615e+01 -7.044765e-01 -8.595277e-02 1.849977e+01 > Total dipole moment: 10 6.928578e+00 -1.603173e-01 8.932198e-04 6.930433e+00 1.761069e+01 -4.074859e-01 2.270339e-03 1.761541e+01 > Total dipole moment: 11 6.912724e+00 -1.591579e-01 9.669028e-04 6.914556e+00 1.757040e+01 -4.045392e-01 2.457622e-03 1.757505e+01 > Total dipole moment: 12 7.068355e+00 5.423478e-02 2.660458e-02 7.068613e+00 1.796597e+01 1.378511e-01 6.762210e-02 1.796663e+01 > Total dipole moment: 13 7.031834e+00 -3.311281e-01 -4.661403e-04 7.039626e+00 1.787314e+01 -8.416438e-01 -1.184811e-03 1.789295e+01 > Total dipole moment: 14 7.140354e+00 -2.104109e-01 1.152757e-02 7.143463e+00 1.814897e+01 -5.348113e-01 2.930017e-02 1.815687e+01 > Total dipole moment: 15 6.910845e+00 -1.580894e-01 9.804493e-04 6.912653e+00 1.756562e+01 -4.018231e-01 2.492054e-03 1.757022e+01 > Total dipole moment: 16 7.967627e+00 -1.912070e-01 2.223459e-04 7.969921e+00 2.025169e+01 -4.859998e-01 5.651470e-04 2.025752e+01 > Total dipole moment: 17 6.992570e+00 -1.399174e-01 6.811727e-03 6.993973e+00 1.777334e+01 -3.556345e-01 1.731369e-02 1.777691e+01 > Total dipole moment: 18 7.083529e+00 -1.502418e-01 4.390325e-03 7.085123e+00 1.800454e+01 -3.818767e-01 1.115910e-02 1.800859e+01 > Total dipole moment: 19 6.911107e+00 -1.581401e-01 9.689030e-04 6.912916e+00 1.756629e+01 -4.019521e-01 2.462706e-03 1.757088e+01 > Total dipole moment: 20 6.911109e+00 -1.581341e-01 9.662933e-04 6.912918e+00 1.756629e+01 -4.019369e-01 2.456073e-03 1.757089e+01 > Total dipole moment: 21 7.018984e+00 -5.123576e-01 -1.297427e-02 7.037671e+00 1.784048e+01 -1.302283e+00 -3.297732e-02 1.788798e+01 > Total dipole moment: 22 6.910894e+00 -1.581133e-01 9.743778e-04 6.912703e+00 1.756574e+01 -4.018839e-01 2.476622e-03 1.757034e+01 > Total dipole moment: 23 6.910883e+00 -1.581175e-01 9.767885e-04 6.912692e+00 1.756572e+01 -4.018948e-01 2.482749e-03 1.757031e+01 > Total dipole moment: 24 6.910928e+00 -1.580570e-01 9.821520e-04 6.912736e+00 1.756583e+01 -4.017409e-01 2.496382e-03 1.757042e+01 > Total dipole moment: 25 6.927293e+00 -1.268068e-01 3.950523e-03 6.928455e+00 1.760743e+01 -3.223108e-01 1.004123e-02 1.761038e+01 > Total dipole moment: 26 7.064980e+00 1.451072e-01 3.016016e-02 7.066535e+00 1.795739e+01 3.688258e-01 7.665950e-02 1.796134e+01 > Total dipole moment: 27 6.914632e+00 -1.582676e-01 9.203148e-04 6.916443e+00 1.757524e+01 -4.022762e-01 2.339207e-03 1.757985e+01 > Total dipole moment: 28 6.911693e+00 -1.582654e-01 9.535669e-04 6.913505e+00 1.756777e+01 -4.022707e-01 2.423726e-03 1.757238e+01 > Total dipole moment: 29 6.912453e+00 -1.585102e-01 8.599165e-04 6.914270e+00 1.756971e+01 -4.028927e-01 2.185690e-03 1.757433e+01 > Total dipole moment: 30 7.072730e+00 -2.138978e-01 -1.889165e-02 7.075989e+00 1.797709e+01 -5.436740e-01 -4.801780e-02 1.798537e+01 > Total dipole moment: 31 6.210154e+00 -1.517231e-01 -4.954367e-03 6.212009e+00 1.578464e+01 -3.856418e-01 -1.259275e-02 1.578936e+01 > Total dipole moment: 32 6.219941e+00 -1.472692e-01 -4.191212e-03 6.221686e+00 1.580952e+01 -3.743211e-01 -1.065300e-02 1.581395e+01 > Total dipole moment: 33 6.302995e+00 -2.590318e-01 -4.206392e-02 6.308456e+00 1.602062e+01 -6.583933e-01 -1.069158e-01 1.603450e+01 > Total dipole moment: 34 6.314915e+00 -2.545119e-01 -4.007259e-02 6.320169e+00 1.605092e+01 -6.469049e-01 -1.018544e-01 1.606427e+01 > Total dipole moment: 35 6.305216e+00 -3.734067e-01 -6.313064e-03 6.316267e+00 1.602626e+01 -9.491053e-01 -1.604621e-02 1.605435e+01 > Total dipole moment: 36 6.162862e+00 -4.776550e-01 -9.764991e-03 6.181352e+00 1.566444e+01 -1.214078e+00 -2.482014e-02 1.571143e+01 > Total dipole moment: 37 6.236539e+00 1.189645e-01 3.062077e-02 6.237749e+00 1.585170e+01 3.023776e-01 7.783026e-02 1.585478e+01 > Total dipole moment: 38 6.233326e+00 1.916837e-01 3.596957e-02 6.236376e+00 1.584354e+01 4.872114e-01 9.142556e-02 1.585129e+01 > Total dipole moment: 39 6.790158e+00 -1.506688e-01 -8.600668e-04 6.791829e+00 1.725886e+01 -3.829619e-01 -2.186072e-03 1.726311e+01 > Total dipole moment: 40 6.908882e+00 -1.681841e-01 1.812628e-04 6.910929e+00 1.756063e+01 -4.274815e-01 4.607241e-04 1.756583e+01 > Total dipole moment: 41 6.873527e+00 -1.608405e-01 -1.844380e-03 6.875409e+00 1.747077e+01 -4.088159e-01 -4.687947e-03 1.747555e+01 > Total dipole moment: 42 6.645976e+00 -1.328204e-01 -7.166669e-03 6.647307e+00 1.689239e+01 -3.375958e-01 -1.821586e-02 1.689577e+01 > Total dipole moment: 43 7.500184e+00 -1.689753e-01 3.147933e-03 7.502088e+00 1.906357e+01 -4.294926e-01 8.001249e-03 1.906841e+01 > Total dipole moment: 44 7.333863e+00 -1.678510e-01 1.759142e-03 7.335784e+00 1.864082e+01 -4.266348e-01 4.471294e-03 1.864571e+01 > Total dipole moment: 45 7.331244e+00 -1.555886e-01 -5.070373e-04 7.332895e+00 1.863417e+01 -3.954668e-01 -1.288761e-03 1.863836e+01 > Total dipole moment: 46 6.395109e+00 -1.569449e-01 -5.297263e-03 6.397036e+00 1.625475e+01 -3.989143e-01 -1.346430e-02 1.625965e+01 > Total dipole moment: 47 6.458131e+00 -2.611522e-01 -4.175492e-02 6.463544e+00 1.641494e+01 -6.637829e-01 -1.061304e-01 1.642869e+01 > Total dipole moment: 48 6.312312e+00 -4.979317e-01 -1.159756e-02 6.331931e+00 1.604430e+01 -1.265616e+00 -2.947807e-02 1.609417e+01 > Total dipole moment: 49 6.374641e+00 2.299070e-01 3.859337e-02 6.378903e+00 1.620273e+01 5.843655e-01 9.809459e-02 1.621356e+01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 > Electronic dipole moment: 1 8.248820e+00 -1.739782e-01 2.356710e-02 8.250688e+00 2.096641e+01 -4.422085e-01 5.990160e-02 2.097116e+01 > Electronic dipole moment: 2 6.940295e+00 -1.473166e-01 1.496080e-02 6.941874e+00 1.764047e+01 -3.744415e-01 3.802658e-02 1.764449e+01 > Electronic dipole moment: 3 8.162611e+00 -1.627204e-01 2.032774e-02 8.164258e+00 2.074729e+01 -4.135940e-01 5.166798e-02 2.075148e+01 > Electronic dipole moment: 4 8.026042e+00 -1.717438e-01 2.171074e-02 8.027909e+00 2.040017e+01 -4.365293e-01 5.518321e-02 2.040491e+01 > Electronic dipole moment: 5 6.939860e+00 -1.473063e-01 1.495711e-02 6.941439e+00 1.763937e+01 -3.744154e-01 3.801718e-02 1.764338e+01 > Electronic dipole moment: 6 7.264342e+00 -1.644583e-01 1.565582e-02 7.266220e+00 1.846412e+01 -4.180113e-01 3.979313e-02 1.846889e+01 > Electronic dipole moment: 7 7.083085e+00 -1.507890e-01 1.583987e-02 7.084707e+00 1.800341e+01 -3.832675e-01 4.026093e-02 1.800753e+01 > Electronic dipole moment: 8 7.010830e+00 -1.481175e-01 1.506158e-02 7.012410e+00 1.781976e+01 -3.764773e-01 3.828274e-02 1.782377e+01 > Electronic dipole moment: 9 7.301316e+00 -2.663469e-01 -1.984018e-02 7.306199e+00 1.855810e+01 -6.769865e-01 -5.042872e-02 1.857051e+01 > Electronic dipole moment: 10 6.956886e+00 -1.495019e-01 1.486945e-02 6.958508e+00 1.768264e+01 -3.799959e-01 3.779439e-02 1.768677e+01 > Electronic dipole moment: 11 6.941031e+00 -1.483425e-01 1.494314e-02 6.942632e+00 1.764235e+01 -3.770492e-01 3.798167e-02 1.764642e+01 > Electronic dipole moment: 12 7.096662e+00 6.505019e-02 4.058081e-02 7.097076e+00 1.803792e+01 1.653411e-01 1.031462e-01 1.803897e+01 > Electronic dipole moment: 13 7.060142e+00 -3.203127e-01 1.351009e-02 7.067417e+00 1.794509e+01 -8.141538e-01 3.433924e-02 1.796359e+01 > Electronic dipole moment: 14 7.168661e+00 -1.995955e-01 2.550381e-02 7.171485e+00 1.822092e+01 -5.073213e-01 6.482422e-02 1.822810e+01 > Electronic dipole moment: 15 6.939152e+00 -1.472740e-01 1.495668e-02 6.940731e+00 1.763757e+01 -3.743331e-01 3.801611e-02 1.764158e+01 > Electronic dipole moment: 16 7.995935e+00 -1.803916e-01 1.419858e-02 7.997982e+00 2.032364e+01 -4.585098e-01 3.608920e-02 2.032885e+01 > Electronic dipole moment: 17 7.020877e+00 -1.291020e-01 2.078796e-02 7.022095e+00 1.784529e+01 -3.281445e-01 5.283774e-02 1.784839e+01 > Electronic dipole moment: 18 7.111836e+00 -1.394264e-01 1.836656e-02 7.113226e+00 1.807649e+01 -3.543867e-01 4.668315e-02 1.808002e+01 > Electronic dipole moment: 19 6.939414e+00 -1.473247e-01 1.494514e-02 6.940994e+00 1.763824e+01 -3.744621e-01 3.798676e-02 1.764225e+01 > Electronic dipole moment: 20 6.939416e+00 -1.473187e-01 1.494253e-02 6.940995e+00 1.763824e+01 -3.744469e-01 3.798013e-02 1.764225e+01 > Electronic dipole moment: 21 7.047291e+00 -5.015422e-01 1.001962e-03 7.065116e+00 1.791243e+01 -1.274793e+00 2.546734e-03 1.795774e+01 > Electronic dipole moment: 22 6.939201e+00 -1.472979e-01 1.495061e-02 6.940781e+00 1.763769e+01 -3.743939e-01 3.800067e-02 1.764171e+01 > Electronic dipole moment: 23 6.939191e+00 -1.473021e-01 1.495302e-02 6.940770e+00 1.763767e+01 -3.744048e-01 3.800680e-02 1.764168e+01 > Electronic dipole moment: 24 6.939236e+00 -1.472416e-01 1.495839e-02 6.940814e+00 1.763778e+01 -3.742509e-01 3.802043e-02 1.764179e+01 > Electronic dipole moment: 25 6.955600e+00 -1.159914e-01 1.792676e-02 6.956590e+00 1.767938e+01 -2.948208e-01 4.556528e-02 1.768189e+01 > Electronic dipole moment: 26 7.093287e+00 1.559226e-01 4.413640e-02 7.095138e+00 1.802934e+01 3.963158e-01 1.121836e-01 1.803405e+01 > Electronic dipole moment: 27 6.942939e+00 -1.474522e-01 1.489655e-02 6.944521e+00 1.764719e+01 -3.747862e-01 3.786326e-02 1.765121e+01 > Electronic dipole moment: 28 6.940000e+00 -1.474500e-01 1.492980e-02 6.941583e+00 1.763972e+01 -3.747807e-01 3.794778e-02 1.764375e+01 > Electronic dipole moment: 29 6.940760e+00 -1.476948e-01 1.483615e-02 6.942347e+00 1.764166e+01 -3.754027e-01 3.770974e-02 1.764569e+01 > Electronic dipole moment: 30 7.101037e+00 -2.030824e-01 -4.915419e-03 7.103942e+00 1.804904e+01 -5.161840e-01 -1.249375e-02 1.805642e+01 > Electronic dipole moment: 31 6.238461e+00 -1.409077e-01 9.021868e-03 6.240059e+00 1.585659e+01 -3.581517e-01 2.293130e-02 1.586065e+01 > Electronic dipole moment: 32 6.248249e+00 -1.364538e-01 9.785023e-03 6.249746e+00 1.588147e+01 -3.468311e-01 2.487105e-02 1.588527e+01 > Electronic dipole moment: 33 6.331302e+00 -2.482164e-01 -2.808769e-02 6.336228e+00 1.609257e+01 -6.309033e-01 -7.139179e-02 1.610509e+01 > Electronic dipole moment: 34 6.343223e+00 -2.436965e-01 -2.609635e-02 6.347956e+00 1.612287e+01 -6.194148e-01 -6.633032e-02 1.613490e+01 > Electronic dipole moment: 35 6.333524e+00 -3.625913e-01 7.663170e-03 6.343899e+00 1.609821e+01 -9.216153e-01 1.947784e-02 1.612459e+01 > Electronic dipole moment: 36 6.191169e+00 -4.668396e-01 4.211244e-03 6.208746e+00 1.573639e+01 -1.186588e+00 1.070392e-02 1.578106e+01 > Electronic dipole moment: 37 6.264846e+00 1.297799e-01 4.459701e-02 6.266349e+00 1.592365e+01 3.298676e-01 1.133543e-01 1.592747e+01 > Electronic dipole moment: 38 6.261633e+00 2.024991e-01 4.994581e-02 6.265106e+00 1.591549e+01 5.147015e-01 1.269496e-01 1.592431e+01 > Electronic dipole moment: 39 6.818465e+00 -1.398534e-01 1.311617e-02 6.819912e+00 1.733081e+01 -3.554719e-01 3.333798e-02 1.733449e+01 > Electronic dipole moment: 40 6.937189e+00 -1.573687e-01 1.415750e-02 6.938988e+00 1.763258e+01 -3.999914e-01 3.598478e-02 1.763715e+01 > Electronic dipole moment: 41 6.901834e+00 -1.500251e-01 1.213185e-02 6.903475e+00 1.754272e+01 -3.813258e-01 3.083611e-02 1.754689e+01 > Electronic dipole moment: 42 6.674283e+00 -1.220050e-01 6.809565e-03 6.675402e+00 1.696434e+01 -3.101058e-01 1.730819e-02 1.696718e+01 > Electronic dipole moment: 43 7.528491e+00 -1.581599e-01 1.712417e-02 7.530172e+00 1.913552e+01 -4.020025e-01 4.352530e-02 1.913979e+01 > Electronic dipole moment: 44 7.362170e+00 -1.570356e-01 1.573538e-02 7.363861e+00 1.871277e+01 -3.991448e-01 3.999535e-02 1.871707e+01 > Electronic dipole moment: 45 7.359551e+00 -1.447732e-01 1.346920e-02 7.360987e+00 1.870612e+01 -3.679768e-01 3.423529e-02 1.870977e+01 > Electronic dipole moment: 46 6.423416e+00 -1.461295e-01 8.678971e-03 6.425084e+00 1.632670e+01 -3.714243e-01 2.205975e-02 1.633094e+01 > Electronic dipole moment: 47 6.486439e+00 -2.503368e-01 -2.777869e-02 6.491327e+00 1.648689e+01 -6.362929e-01 -7.060639e-02 1.649931e+01 > Electronic dipole moment: 48 6.340619e+00 -4.871163e-01 2.378671e-03 6.359304e+00 1.611625e+01 -1.238126e+00 6.045980e-03 1.616374e+01 > Electronic dipole moment: 49 6.402949e+00 2.407224e-01 5.256961e-02 6.407688e+00 1.627468e+01 6.118555e-01 1.336186e-01 1.628672e+01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 -1.088033e-03 3.902811e-04 7.192458e-03 7.284750e-03 -2.765504e-03 9.919957e-04 1.828141e-02 1.851599e-02 > Transition dipole moment: 0 -> 2 1.762809e-06 1.054046e-05 2.167976e-04 2.170609e-04 4.480614e-06 2.679117e-05 5.510447e-04 5.517138e-04 > Transition dipole moment: 0 -> 3 -3.047121e-02 -4.703551e-03 6.058196e-03 3.142164e-02 -7.745010e-02 -1.195524e-02 1.539840e-02 7.986587e-02 > Transition dipole moment: 0 -> 4 -1.356495e-01 4.630525e-03 1.900278e-03 1.357418e-01 -3.447866e-01 1.176962e-02 4.830026e-03 3.450212e-01 > Transition dipole moment: 0 -> 5 -2.166340e-03 1.951727e-04 2.896558e-04 2.194316e-03 -5.506289e-03 4.960796e-04 7.362317e-04 5.577397e-03 > Transition dipole moment: 0 -> 6 -7.447119e-03 -1.263575e-02 -1.697686e-01 1.704009e-01 -1.892869e-02 -3.211687e-02 -4.315087e-01 4.331161e-01 > Transition dipole moment: 0 -> 7 -4.729813e-02 8.708200e-03 -5.256922e-03 4.837956e-02 -1.202199e-01 2.213404e-02 -1.336176e-02 1.229686e-01 > Transition dipole moment: 0 -> 8 1.687185e-04 2.659780e-03 8.286664e-03 8.704694e-03 4.288397e-04 6.760488e-03 2.106260e-02 2.212513e-02 > Transition dipole moment: 0 -> 9 -1.128995e-02 2.305393e-02 4.641498e-01 4.648592e-01 -2.869619e-02 5.859726e-02 1.179751e+00 1.181554e+00 > Transition dipole moment: 0 -> 10 2.869612e-03 2.122775e-02 2.548202e-02 3.328942e-02 7.293828e-03 5.395557e-02 6.476885e-02 8.461328e-02 > Transition dipole moment: 0 -> 11 -1.218791e-02 -1.463000e-02 6.570301e-05 1.904170e-02 -3.097859e-02 -3.718575e-02 1.670004e-04 4.839918e-02 > Transition dipole moment: 0 -> 12 -4.088923e-03 -4.931234e-02 1.566523e-01 1.642813e-01 -1.039301e-02 -1.253395e-01 3.981704e-01 4.175616e-01 > Transition dipole moment: 0 -> 13 6.384949e-02 1.886954e-01 1.033607e-01 2.244240e-01 1.622893e-01 4.796159e-01 2.627167e-01 5.704290e-01 > Transition dipole moment: 0 -> 14 -7.294641e-03 -1.544216e-01 3.467117e-01 3.796159e-01 -1.854113e-02 -3.925006e-01 8.812535e-01 9.648877e-01 > Transition dipole moment: 0 -> 15 6.452207e-04 -1.913011e-03 -4.138308e-04 2.060868e-03 1.639988e-03 -4.862391e-03 -1.051853e-03 5.238206e-03 > Transition dipole moment: 0 -> 16 6.984234e-04 -1.630415e-03 8.174051e-02 8.175975e-02 1.775216e-03 -4.144103e-03 2.077637e-01 2.078126e-01 > Transition dipole moment: 0 -> 17 9.371746e-02 -6.589740e-03 -1.185173e-03 9.395633e-02 2.382061e-01 -1.674945e-02 -3.012410e-03 2.388132e-01 > Transition dipole moment: 0 -> 18 5.537865e-01 -1.622275e-02 1.264993e-04 5.540240e-01 1.407585e+00 -4.123412e-02 3.215292e-04 1.408189e+00 > Transition dipole moment: 0 -> 19 -4.346216e-04 -1.410946e-03 4.376111e-03 4.618443e-03 -1.104698e-03 -3.586268e-03 1.112297e-02 1.173891e-02 > Transition dipole moment: 0 -> 20 -4.599188e-03 4.877462e-03 1.037495e-03 6.783699e-03 -1.168997e-02 1.239727e-02 2.637050e-03 1.724245e-02 > Transition dipole moment: 0 -> 21 -5.458038e-03 1.610070e-02 1.753814e-01 1.762035e-01 -1.387295e-02 4.092390e-02 4.457751e-01 4.478646e-01 > Transition dipole moment: 0 -> 22 -1.932677e-03 1.988827e-03 -2.035376e-04 2.780666e-03 -4.912376e-03 5.055096e-03 -5.173412e-04 7.067749e-03 > Transition dipole moment: 0 -> 23 2.976506e-04 -4.433524e-04 1.042375e-03 1.171197e-03 7.565525e-04 -1.126890e-03 2.649454e-03 2.976887e-03 > Transition dipole moment: 0 -> 24 -9.142522e-04 3.538557e-03 2.219296e-03 4.275806e-03 -2.323798e-03 8.994117e-03 5.640889e-03 1.086802e-02 > Transition dipole moment: 0 -> 25 -4.540748e-03 6.037532e-02 -6.291148e-03 6.087180e-02 -1.154143e-02 1.534588e-01 -1.599051e-02 1.547207e-01 > Transition dipole moment: 0 -> 26 -4.582868e-03 1.829247e-01 -1.361453e-02 1.834879e-01 -1.164849e-02 4.649484e-01 -3.460469e-02 4.663799e-01 > Transition dipole moment: 0 -> 27 6.965080e-02 -5.000173e-03 7.058700e-05 6.983008e-02 1.770347e-01 -1.270917e-02 1.794143e-04 1.774904e-01 > Transition dipole moment: 0 -> 28 -8.487452e-04 -3.504598e-05 3.558874e-03 3.658850e-03 -2.157296e-03 -8.907802e-05 9.045758e-03 9.299870e-03 > Transition dipole moment: 0 -> 29 9.247099e-04 7.061703e-04 3.462226e-03 3.652502e-03 2.350379e-03 1.794906e-03 8.800102e-03 9.283736e-03 > Transition dipole moment: 0 -> 30 4.311147e-02 -1.511833e-02 5.057801e-03 4.596460e-02 1.095785e-01 -3.842698e-02 1.285565e-02 1.168304e-01 > Transition dipole moment: 0 -> 31 -9.072186e-04 6.779522e-03 -2.462840e-02 2.556057e-02 -2.305920e-03 1.723183e-02 -6.259915e-02 6.496851e-02 > Transition dipole moment: 0 -> 32 -1.753366e-02 -2.376557e-02 -7.230920e-03 3.040589e-02 -4.456613e-02 -6.040607e-02 -1.837917e-02 7.728407e-02 > Transition dipole moment: 0 -> 33 1.201022e-03 -1.111957e-02 5.419114e-02 5.533323e-02 3.052695e-03 -2.826314e-02 1.377402e-01 1.406431e-01 > Transition dipole moment: 0 -> 34 2.316309e-02 4.993130e-02 1.495960e-02 5.703905e-02 5.887473e-02 1.269127e-01 3.802351e-02 1.449788e-01 > Transition dipole moment: 0 -> 35 6.237739e-02 1.049522e-02 -8.406009e-03 6.381026e-02 1.585475e-01 2.667620e-02 -2.136595e-02 1.621895e-01 > Transition dipole moment: 0 -> 36 9.673081e-03 -1.085660e-02 3.257798e-02 3.567575e-02 2.458652e-02 -2.759473e-02 8.280498e-02 9.067872e-02 > Transition dipole moment: 0 -> 37 -2.574372e-02 3.768058e-02 2.123508e-02 5.033383e-02 -6.543402e-02 9.577451e-02 5.397419e-02 1.279358e-01 > Transition dipole moment: 0 -> 38 1.977337e-02 -3.145040e-02 1.558640e-02 4.028709e-02 5.025891e-02 -7.993896e-02 3.961667e-02 1.023996e-01 > Transition dipole moment: 0 -> 39 9.526283e-02 -2.702340e-03 3.296239e-03 9.535814e-02 2.421340e-01 -6.868665e-03 8.378206e-03 2.423763e-01 > Transition dipole moment: 0 -> 40 -2.113042e-02 2.839761e-03 2.180907e-02 3.049909e-02 -5.370819e-02 7.217954e-03 5.543313e-02 7.752097e-02 > Transition dipole moment: 0 -> 41 8.025330e-02 -2.057514e-02 -2.684018e-03 8.289229e-02 2.039836e-01 -5.229680e-02 -6.822094e-03 2.106912e-01 > Transition dipole moment: 0 -> 42 2.175491e-01 -1.884254e-02 -2.080621e-03 2.183735e-01 5.529547e-01 -4.789298e-02 -5.288413e-03 5.550501e-01 > Transition dipole moment: 0 -> 43 -4.352286e-02 2.861039e-03 9.514554e-04 4.362717e-02 -1.106241e-01 7.272037e-03 2.418359e-03 1.108892e-01 > Transition dipole moment: 0 -> 44 -1.379098e-03 3.072639e-03 7.306458e-02 7.314216e-02 -3.505318e-03 7.809871e-03 1.857117e-01 1.859089e-01 > Transition dipole moment: 0 -> 45 -9.594009e-03 8.775546e-02 3.245760e-03 8.833799e-02 -2.438554e-02 2.230522e-01 8.249902e-03 2.245328e-01 > Transition dipole moment: 0 -> 46 2.627874e-01 -2.960576e-03 1.757727e-03 2.628099e-01 6.679390e-01 -7.525036e-03 4.467696e-03 6.679963e-01 > Transition dipole moment: 0 -> 47 -5.927510e-02 -4.514107e-03 1.875001e-03 5.947630e-02 -1.506623e-01 -1.147372e-02 4.765778e-03 1.511737e-01 > Transition dipole moment: 0 -> 48 7.153388e-03 -1.601759e-03 -3.394638e-02 3.472885e-02 1.818210e-02 -4.071267e-03 -8.628310e-02 8.827195e-02 > Transition dipole moment: 0 -> 49 1.580428e-02 -3.460412e-02 2.172034e-03 3.810430e-02 4.017049e-02 -8.795491e-02 5.520762e-03 9.685150e-02 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 8.858285e-02 2.410481e+00 > Core repulsion: 2.661203e+01 7.241559e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): 1.265490e+01 3.443600e+02 > Total: 1.274348e+01 3.467705e+02 > Error: 3.173931e-03 8.636774e-02 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -1.020984e-03 3.776058e-02 -2.080508e-05 -5.402816e-04 1.998204e-02 -1.100957e-05 > Atom coordinates: 1 C 2.823972e+00 -2.837762e-02 3.779025e-03 1.494382e+00 -1.501679e-02 1.999774e-03 > Atom coordinates: 2 H -6.672918e-01 1.978159e+00 1.921666e-03 -3.531156e-01 1.046797e+00 1.016902e-03 > Atom coordinates: 3 H -7.011329e-01 -9.884746e-01 -1.747151e+00 -3.710236e-01 -5.230782e-01 -9.245527e-01 > Atom coordinates: 4 H -7.048979e-01 -9.892029e-01 1.712521e+00 -3.730159e-01 -5.234636e-01 9.062270e-01 > Atom coordinates: 5 H 3.504971e+00 9.884726e-01 -1.711968e+00 1.854751e+00 5.230772e-01 -9.059344e-01 > Atom coordinates: 6 H 3.463398e+00 9.960845e-01 1.729637e+00 1.832751e+00 5.271052e-01 9.152845e-01 > Atom coordinates: 7 H 3.520482e+00 -1.977264e+00 -1.382715e-05 1.862959e+00 -1.046323e+00 -7.317015e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008524e-03 9.965613e-04 7.459748e-01 2.121219e-03 5.273575e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -8.652103e-02 -2.860353e-03 -1.757106e-03 -7.209251e+00 -2.383352e-01 -1.464086e-01 > Atom momenta: 1 C 9.318594e-02 -2.693303e-03 -3.518728e-05 7.764596e+00 -2.244159e-01 -2.931934e-03 > Atom momenta: 2 H -4.177537e-02 7.634241e-02 2.270027e-04 -3.480878e+00 6.361131e+00 1.891470e-02 > Atom momenta: 3 H -3.920494e-02 -3.455553e-02 -6.102534e-02 -3.266700e+00 -2.879294e+00 -5.084857e+00 > Atom momenta: 4 H -4.044168e-02 -3.569803e-02 6.201764e-02 -3.369750e+00 -2.974492e+00 5.167538e+00 > Atom momenta: 5 H 3.821619e-02 4.123922e-02 -7.015031e-02 3.184314e+00 3.436204e+00 -5.845183e+00 > Atom momenta: 6 H 3.688286e-02 4.161500e-02 7.082128e-02 3.073216e+00 3.467515e+00 5.901090e+00 > Atom momenta: 7 H 3.965803e-02 -8.338941e-02 -9.796684e-05 3.304453e+00 -6.948313e+00 -8.162958e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -3.391481e+00 -9.228764e+01 > Energy of MO: 1 occ -2.909198e+00 -7.916393e+01 > Energy of MO: 2 occ -2.780678e+00 -7.566672e+01 > Energy of MO: 3 occ -2.776282e+00 -7.554709e+01 > Energy of MO: 4 occ -2.554023e+00 -6.949907e+01 > Energy of MO: 5 occ -2.288060e+00 -6.226178e+01 > Energy of MO: 6 occ -2.281427e+00 -6.208128e+01 > Energy of MO: 7 unocc -2.083525e+00 -5.669604e+01 > Energy of MO: 8 unocc -1.990291e+00 -5.415900e+01 > Energy of MO: 9 unocc -1.989444e+00 -5.413595e+01 > Energy of MO: 10 unocc -1.814601e+00 -4.937820e+01 > Energy of MO: 11 unocc -1.658915e+00 -4.514173e+01 > Energy of MO: 12 unocc -1.640654e+00 -4.464482e+01 > Energy of MO: 13 unocc -1.630568e+00 -4.437037e+01 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): 1.244464e+01 3.386385e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.653413e+01 7.220363e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.879276e-02 -1.041198e-02 -1.384614e-02 3.360280e-02 -7.318391e-02 -2.646461e-02 -3.519339e-02 8.540981e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425870e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797415e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 1.396949e-01 3.801322e+00 9.662880e-01 (6 -> 7) > Excitation energies: 2 1.472068e-01 4.005734e+00 2.908577e-02 (6 -> 7) > Excitation energies: 3 2.631601e-01 7.161007e+00 9.965599e-01 (6 -> 9) > Excitation energies: 4 2.656114e-01 7.227713e+00 9.384972e-01 (6 -> 8) > Excitation energies: 5 2.706538e-01 7.364923e+00 1.925243e-02 (6 -> 8) > Excitation energies: 6 2.736608e-01 7.446748e+00 9.598234e-01 (6 -> 10) > Excitation energies: 7 2.741160e-01 7.459134e+00 3.388160e-01 (6 -> 8) > Excitation energies: 8 2.823073e-01 7.682034e+00 2.256988e-01 (5 -> 7) > Excitation energies: 9 4.156471e-01 1.131042e+01 9.791972e-01 (6 -> 11) > Excitation energies: 10 4.247050e-01 1.155690e+01 -1.064373e-01 (5 -> 7) > Excitation energies: 11 4.415640e-01 1.201566e+01 -5.919328e-02 (6 -> 12) > Excitation energies: 12 4.428806e-01 1.205149e+01 7.568406e-01 (6 -> 13) > Excitation energies: 13 4.504209e-01 1.225667e+01 7.111053e-01 (6 -> 12) > Excitation energies: 14 4.507715e-01 1.226621e+01 7.489146e-01 (5 -> 12) > Excitation energies: 15 5.460626e-01 1.485924e+01 1.076428e-02 (5 -> 13) > Excitation energies: 16 5.462067e-01 1.486316e+01 9.614008e-01 (4 -> 8) > Excitation energies: 17 5.842614e-01 1.589869e+01 4.287731e-01 (5 -> 13) > Excitation energies: 18 6.194435e-01 1.685605e+01 -6.307816e-01 (4 -> 10) > Excitation energies: 19 6.918079e-01 1.882520e+01 1.496256e-02 (6 -> 11) > Excitation energies: 20 6.961899e-01 1.894444e+01 1.499521e-02 (5 -> 11) > Excitation energies: 21 7.819861e-01 2.127909e+01 9.829040e-01 (4 -> 12) > Excitation energies: 22 7.853845e-01 2.137157e+01 9.447402e-03 (4 -> 11) > Excitation energies: 23 7.862008e-01 2.139378e+01 7.657304e-03 (6 -> 9) > Excitation energies: 24 7.897728e-01 2.149098e+01 1.441111e-01 (4 -> 13) > Excitation energies: 25 7.898870e-01 2.149409e+01 9.463389e-01 (4 -> 13) > Excitation energies: 26 7.906019e-01 2.151355e+01 1.326470e-01 (4 -> 13) > Excitation energies: 27 8.094053e-01 2.202522e+01 -5.978659e-02 (4 -> 10) > Excitation energies: 28 9.095259e-01 2.474966e+01 2.463818e-02 (4 -> 8) > Excitation energies: 29 9.098325e-01 2.475800e+01 5.071798e-02 (4 -> 11) > Excitation energies: 30 9.231459e-01 2.512028e+01 7.028001e-01 (4 -> 11) > Excitation energies: 31 9.582539e-01 2.607562e+01 9.987408e-01 (3 -> 10) > Excitation energies: 32 9.631607e-01 2.620915e+01 9.928376e-01 (2 -> 10) > Excitation energies: 33 1.113711e+00 3.030586e+01 9.987976e-01 (3 -> 11) > Excitation energies: 34 1.117642e+00 3.041282e+01 9.810260e-01 (2 -> 11) > Excitation energies: 35 1.125437e+00 3.062495e+01 8.339233e-01 (3 -> 12) > Excitation energies: 36 1.136015e+00 3.091278e+01 9.574785e-01 (2 -> 12) > Excitation energies: 37 1.140870e+00 3.104490e+01 7.601703e-01 (3 -> 13) > Excitation energies: 38 1.143452e+00 3.111515e+01 7.325880e-01 (2 -> 13) > Excitation energies: 39 1.179523e+00 3.209671e+01 3.905616e-01 (1 -> 10) > Excitation energies: 40 1.209773e+00 3.291986e+01 1.557518e-01 (4 -> 12) > Excitation energies: 41 1.217677e+00 3.313494e+01 -2.915501e-01 (1 -> 11) > Excitation energies: 42 1.231050e+00 3.349884e+01 -5.358800e-01 (1 -> 11) > Excitation energies: 43 1.301056e+00 3.540382e+01 9.974396e-01 (0 -> 7) > Excitation energies: 44 1.396783e+00 3.800870e+01 9.992788e-01 (0 -> 8) > Excitation energies: 45 1.397405e+00 3.802562e+01 9.992324e-01 (0 -> 9) > Excitation energies: 46 1.593707e+00 4.336733e+01 9.746501e-01 (0 -> 10) > Excitation energies: 47 1.711789e+00 4.658052e+01 9.913852e-01 (0 -> 11) > Excitation energies: 48 1.725180e+00 4.694491e+01 9.954871e-01 (0 -> 12) > Excitation energies: 49 1.735226e+00 4.721827e+01 9.950320e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 > Total dipole moment: 1 8.227895e+00 -1.843362e-01 9.740085e-03 8.229966e+00 2.091323e+01 -4.685360e-01 2.475683e-02 2.091849e+01 > Total dipole moment: 2 6.921920e+00 -1.577710e-01 1.150310e-03 6.923718e+00 1.759377e+01 -4.010139e-01 2.923797e-03 1.759834e+01 > Total dipole moment: 3 8.144123e+00 -1.732428e-01 6.510304e-03 8.145968e+00 2.070030e+01 -4.403395e-01 1.654755e-02 2.070499e+01 > Total dipole moment: 4 8.008678e+00 -1.822000e-01 7.896321e-03 8.010755e+00 2.035603e+01 -4.631064e-01 2.007045e-02 2.036131e+01 > Total dipole moment: 5 6.921500e+00 -1.577611e-01 1.146701e-03 6.923298e+00 1.759270e+01 -4.009887e-01 2.914624e-03 1.759727e+01 > Total dipole moment: 6 7.240364e+00 -1.749110e-01 1.758239e-03 7.242477e+00 1.840317e+01 -4.445796e-01 4.469000e-03 1.840854e+01 > Total dipole moment: 7 7.063681e+00 -1.612278e-01 2.020615e-03 7.065521e+00 1.795409e+01 -4.098004e-01 5.135893e-03 1.795877e+01 > Total dipole moment: 8 6.992605e+00 -1.585713e-01 1.251113e-03 6.994403e+00 1.777343e+01 -4.030480e-01 3.180012e-03 1.777800e+01 > Total dipole moment: 9 7.278620e+00 -2.794601e-01 -3.554431e-02 7.284069e+00 1.850041e+01 -7.103169e-01 -9.034465e-02 1.851426e+01 > Total dipole moment: 10 6.938594e+00 -1.600403e-01 1.065178e-03 6.940440e+00 1.763615e+01 -4.067820e-01 2.707412e-03 1.764084e+01 > Total dipole moment: 11 6.922857e+00 -1.588041e-01 1.160239e-03 6.924679e+00 1.759615e+01 -4.036398e-01 2.949033e-03 1.760078e+01 > Total dipole moment: 12 7.074172e+00 5.773823e-02 2.660604e-02 7.074458e+00 1.798076e+01 1.467560e-01 6.762582e-02 1.798148e+01 > Total dipole moment: 13 7.038257e+00 -3.316199e-01 8.523650e-04 7.046065e+00 1.788947e+01 -8.428938e-01 2.166496e-03 1.790931e+01 > Total dipole moment: 14 7.144173e+00 -2.083804e-01 1.298217e-02 7.147223e+00 1.815868e+01 -5.296504e-01 3.299738e-02 1.816643e+01 > Total dipole moment: 15 6.920790e+00 -1.577278e-01 1.146503e-03 6.922588e+00 1.759090e+01 -4.009042e-01 2.914120e-03 1.759547e+01 > Total dipole moment: 16 7.972758e+00 -1.906482e-01 3.920028e-04 7.975037e+00 2.026473e+01 -4.845795e-01 9.963719e-04 2.027053e+01 > Total dipole moment: 17 7.001081e+00 -1.388165e-01 7.285694e-03 7.002461e+00 1.779498e+01 -3.528365e-01 1.851839e-02 1.779848e+01 > Total dipole moment: 18 7.090346e+00 -1.495236e-01 4.774320e-03 7.091924e+00 1.802187e+01 -3.800512e-01 1.213511e-02 1.802588e+01 > Total dipole moment: 19 6.921045e+00 -1.577794e-01 1.134310e-03 6.922843e+00 1.759154e+01 -4.010354e-01 2.883129e-03 1.759612e+01 > Total dipole moment: 20 6.921046e+00 -1.577734e-01 1.131775e-03 6.922844e+00 1.759155e+01 -4.010200e-01 2.876685e-03 1.759612e+01 > Total dipole moment: 21 7.026959e+00 -5.152289e-01 -1.071896e-02 7.045830e+00 1.786075e+01 -1.309582e+00 -2.724489e-02 1.790872e+01 > Total dipole moment: 22 6.920843e+00 -1.577471e-01 1.140366e-03 6.922640e+00 1.759103e+01 -4.009531e-01 2.898522e-03 1.759560e+01 > Total dipole moment: 23 6.920826e+00 -1.577527e-01 1.142818e-03 6.922624e+00 1.759099e+01 -4.009675e-01 2.904754e-03 1.759556e+01 > Total dipole moment: 24 6.924622e+00 -1.502176e-01 1.840237e-03 6.926251e+00 1.760064e+01 -3.818152e-01 4.677417e-03 1.760478e+01 > Total dipole moment: 25 7.082640e+00 1.682375e-01 3.168946e-02 7.084709e+00 1.800228e+01 4.276171e-01 8.054658e-02 1.800754e+01 > Total dipole moment: 26 6.923882e+00 -1.512792e-01 1.763607e-03 6.925535e+00 1.759876e+01 -3.845135e-01 4.482644e-03 1.760296e+01 > Total dipole moment: 27 6.924537e+00 -1.579143e-01 1.084792e-03 6.926337e+00 1.760042e+01 -4.013782e-01 2.757268e-03 1.760500e+01 > Total dipole moment: 28 6.921619e+00 -1.578994e-01 1.121897e-03 6.923420e+00 1.759300e+01 -4.013404e-01 2.851578e-03 1.759758e+01 > Total dipole moment: 29 6.922355e+00 -1.581366e-01 1.027325e-03 6.924161e+00 1.759487e+01 -4.019434e-01 2.611199e-03 1.759946e+01 > Total dipole moment: 30 7.081647e+00 -2.142411e-01 -1.950070e-02 7.084914e+00 1.799976e+01 -5.445466e-01 -4.956586e-02 1.800806e+01 > Total dipole moment: 31 6.213390e+00 -1.513266e-01 -4.853972e-03 6.215234e+00 1.579286e+01 -3.846339e-01 -1.233757e-02 1.579755e+01 > Total dipole moment: 32 6.223045e+00 -1.468966e-01 -4.099514e-03 6.224780e+00 1.581741e+01 -3.733740e-01 -1.041993e-02 1.582182e+01 > Total dipole moment: 33 6.307672e+00 -2.614656e-01 -4.390977e-02 6.313242e+00 1.603251e+01 -6.645795e-01 -1.116075e-01 1.604666e+01 > Total dipole moment: 34 6.320667e+00 -2.572493e-01 -4.168170e-02 6.326038e+00 1.606554e+01 -6.538626e-01 -1.059443e-01 1.607919e+01 > Total dipole moment: 35 6.307697e+00 -3.752448e-01 -4.837016e-03 6.318851e+00 1.603257e+01 -9.537774e-01 -1.229447e-02 1.606092e+01 > Total dipole moment: 36 6.165562e+00 -4.807259e-01 -7.492140e-03 6.184279e+00 1.567130e+01 -1.221884e+00 -1.904313e-02 1.571887e+01 > Total dipole moment: 37 6.239316e+00 1.253994e-01 3.103679e-02 6.240653e+00 1.585876e+01 3.187334e-01 7.888767e-02 1.586216e+01 > Total dipole moment: 38 6.236065e+00 1.982804e-01 3.611894e-02 6.239321e+00 1.585050e+01 5.039787e-01 9.180521e-02 1.585878e+01 > Total dipole moment: 39 6.799744e+00 -1.508123e-01 -8.907841e-04 6.801416e+00 1.728323e+01 -3.833268e-01 -2.264148e-03 1.728748e+01 > Total dipole moment: 40 6.918466e+00 -1.680463e-01 3.520248e-04 6.920506e+00 1.758499e+01 -4.271311e-01 8.947580e-04 1.759018e+01 > Total dipole moment: 41 6.879739e+00 -1.611694e-01 -2.024757e-03 6.881627e+00 1.748655e+01 -4.096518e-01 -5.146421e-03 1.749135e+01 > Total dipole moment: 42 6.647866e+00 -1.277024e-01 -6.959122e-03 6.649096e+00 1.689719e+01 -3.245873e-01 -1.768833e-02 1.690032e+01 > Total dipole moment: 43 7.506968e+00 -1.685278e-01 3.292465e-03 7.508860e+00 1.908081e+01 -4.283550e-01 8.368613e-03 1.908562e+01 > Total dipole moment: 44 7.342747e+00 -1.674627e-01 1.913377e-03 7.344657e+00 1.866341e+01 -4.256478e-01 4.863321e-03 1.866826e+01 > Total dipole moment: 45 7.340098e+00 -1.552929e-01 -3.477771e-04 7.341740e+00 1.865667e+01 -3.947153e-01 -8.839613e-04 1.866085e+01 > Total dipole moment: 46 6.398497e+00 -1.565486e-01 -5.199551e-03 6.400414e+00 1.626336e+01 -3.979070e-01 -1.321594e-02 1.626823e+01 > Total dipole moment: 47 6.462916e+00 -2.635793e-01 -4.358120e-02 6.468436e+00 1.642710e+01 -6.699520e-01 -1.107724e-01 1.644113e+01 > Total dipole moment: 48 6.315201e+00 -5.009140e-01 -9.261115e-03 6.335043e+00 1.605164e+01 -1.273197e+00 -2.353941e-02 1.610208e+01 > Total dipole moment: 49 6.377511e+00 2.369793e-01 3.861796e-02 6.382029e+00 1.621002e+01 6.023413e-01 9.815707e-02 1.622150e+01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 > Electronic dipole moment: 1 8.256688e+00 -1.739242e-01 2.358623e-02 8.258553e+00 2.098641e+01 -4.420714e-01 5.995022e-02 2.099115e+01 > Electronic dipole moment: 2 6.950713e+00 -1.473590e-01 1.499645e-02 6.952291e+00 1.766695e+01 -3.745493e-01 3.811719e-02 1.767097e+01 > Electronic dipole moment: 3 8.172916e+00 -1.628309e-01 2.035645e-02 8.174563e+00 2.077348e+01 -4.138749e-01 5.174094e-02 2.077767e+01 > Electronic dipole moment: 4 8.037471e+00 -1.717881e-01 2.174246e-02 8.039336e+00 2.042922e+01 -4.366418e-01 5.526384e-02 2.043396e+01 > Electronic dipole moment: 5 6.950293e+00 -1.473491e-01 1.499284e-02 6.951871e+00 1.766589e+01 -3.745241e-01 3.810802e-02 1.766990e+01 > Electronic dipole moment: 6 7.269157e+00 -1.644991e-01 1.560438e-02 7.271034e+00 1.847636e+01 -4.181150e-01 3.966239e-02 1.848113e+01 > Electronic dipole moment: 7 7.092473e+00 -1.508159e-01 1.586676e-02 7.094094e+00 1.802727e+01 -3.833358e-01 4.032928e-02 1.803139e+01 > Electronic dipole moment: 8 7.021397e+00 -1.481593e-01 1.509726e-02 7.022977e+00 1.784662e+01 -3.765834e-01 3.837340e-02 1.785063e+01 > Electronic dipole moment: 9 7.307412e+00 -2.690481e-01 -2.169817e-02 7.312396e+00 1.857359e+01 -6.838523e-01 -5.515126e-02 1.858626e+01 > Electronic dipole moment: 10 6.967387e+00 -1.496283e-01 1.491132e-02 6.969010e+00 1.770934e+01 -3.803174e-01 3.790080e-02 1.771346e+01 > Electronic dipole moment: 11 6.951650e+00 -1.483921e-01 1.500638e-02 6.953250e+00 1.766934e+01 -3.771752e-01 3.814242e-02 1.767340e+01 > Electronic dipole moment: 12 7.102965e+00 6.815021e-02 4.045218e-02 7.103407e+00 1.805394e+01 1.732206e-01 1.028192e-01 1.805506e+01 > Electronic dipole moment: 13 7.067050e+00 -3.212079e-01 1.469851e-02 7.074361e+00 1.796265e+01 -8.164292e-01 3.735989e-02 1.798124e+01 > Electronic dipole moment: 14 7.172966e+00 -1.979685e-01 2.682831e-02 7.175747e+00 1.823186e+01 -5.031858e-01 6.819077e-02 1.823893e+01 > Electronic dipole moment: 15 6.949583e+00 -1.473158e-01 1.499265e-02 6.951161e+00 1.766408e+01 -3.744396e-01 3.810751e-02 1.766809e+01 > Electronic dipole moment: 16 8.001551e+00 -1.802362e-01 1.423815e-02 8.003593e+00 2.033792e+01 -4.581149e-01 3.618976e-02 2.034311e+01 > Electronic dipole moment: 17 7.029874e+00 -1.284046e-01 2.113184e-02 7.031079e+00 1.786816e+01 -3.263719e-01 5.371178e-02 1.787122e+01 > Electronic dipole moment: 18 7.119139e+00 -1.391116e-01 1.862046e-02 7.120522e+00 1.809505e+01 -3.535866e-01 4.732851e-02 1.809857e+01 > Electronic dipole moment: 19 6.949837e+00 -1.473675e-01 1.498045e-02 6.951416e+00 1.766473e+01 -3.745708e-01 3.807652e-02 1.766874e+01 > Electronic dipole moment: 20 6.949839e+00 -1.473614e-01 1.497792e-02 6.951417e+00 1.766473e+01 -3.745554e-01 3.807008e-02 1.766874e+01 > Electronic dipole moment: 21 7.055751e+00 -5.048169e-01 3.127179e-03 7.073788e+00 1.793393e+01 -1.283117e+00 7.948497e-03 1.797978e+01 > Electronic dipole moment: 22 6.949635e+00 -1.473351e-01 1.498651e-02 6.951213e+00 1.766421e+01 -3.744885e-01 3.809191e-02 1.766822e+01 > Electronic dipole moment: 23 6.949619e+00 -1.473407e-01 1.498896e-02 6.951196e+00 1.766417e+01 -3.745029e-01 3.809815e-02 1.766818e+01 > Electronic dipole moment: 24 6.953415e+00 -1.398057e-01 1.568638e-02 6.954838e+00 1.767382e+01 -3.553506e-01 3.987081e-02 1.767744e+01 > Electronic dipole moment: 25 7.111433e+00 1.786495e-01 4.553560e-02 7.113822e+00 1.807546e+01 4.540817e-01 1.157400e-01 1.808154e+01 > Electronic dipole moment: 26 6.952675e+00 -1.408672e-01 1.560975e-02 6.954119e+00 1.767194e+01 -3.580489e-01 3.967604e-02 1.767561e+01 > Electronic dipole moment: 27 6.953329e+00 -1.475023e-01 1.493094e-02 6.954910e+00 1.767360e+01 -3.749136e-01 3.795066e-02 1.767762e+01 > Electronic dipole moment: 28 6.950412e+00 -1.474875e-01 1.496804e-02 6.951993e+00 1.766619e+01 -3.748758e-01 3.804497e-02 1.767021e+01 > Electronic dipole moment: 29 6.951148e+00 -1.477247e-01 1.487347e-02 6.952733e+00 1.766806e+01 -3.754787e-01 3.780459e-02 1.767209e+01 > Electronic dipole moment: 30 7.110440e+00 -2.038291e-01 -5.654561e-03 7.113363e+00 1.807294e+01 -5.180820e-01 -1.437246e-02 1.808037e+01 > Electronic dipole moment: 31 6.242182e+00 -1.409146e-01 8.992171e-03 6.243779e+00 1.586605e+01 -3.581693e-01 2.285582e-02 1.587011e+01 > Electronic dipole moment: 32 6.251838e+00 -1.364846e-01 9.746628e-03 6.253335e+00 1.589059e+01 -3.469094e-01 2.477346e-02 1.589440e+01 > Electronic dipole moment: 33 6.336465e+00 -2.510537e-01 -3.006362e-02 6.341508e+00 1.610569e+01 -6.381149e-01 -7.641412e-02 1.611851e+01 > Electronic dipole moment: 34 6.349460e+00 -2.468373e-01 -2.783556e-02 6.354317e+00 1.613872e+01 -6.273980e-01 -7.075094e-02 1.615107e+01 > Electronic dipole moment: 35 6.336490e+00 -3.648328e-01 9.009127e-03 6.346990e+00 1.610575e+01 -9.273128e-01 2.289892e-02 1.613244e+01 > Electronic dipole moment: 36 6.194355e+00 -4.703139e-01 6.354002e-03 6.212187e+00 1.574448e+01 -1.195419e+00 1.615027e-02 1.578981e+01 > Electronic dipole moment: 37 6.268109e+00 1.358113e-01 4.488293e-02 6.269740e+00 1.593195e+01 3.451980e-01 1.140811e-01 1.593609e+01 > Electronic dipole moment: 38 6.264858e+00 2.086924e-01 4.996508e-02 6.268532e+00 1.592368e+01 5.304433e-01 1.269986e-01 1.593302e+01 > Electronic dipole moment: 39 6.828536e+00 -1.404004e-01 1.295536e-02 6.829992e+00 1.735641e+01 -3.568622e-01 3.292924e-02 1.736011e+01 > Electronic dipole moment: 40 6.947259e+00 -1.576343e-01 1.419817e-02 6.949061e+00 1.765817e+01 -4.006665e-01 3.608815e-02 1.766276e+01 > Electronic dipole moment: 41 6.908531e+00 -1.507574e-01 1.182139e-02 6.910186e+00 1.755974e+01 -3.831872e-01 3.004697e-02 1.756394e+01 > Electronic dipole moment: 42 6.676658e+00 -1.172905e-01 6.887021e-03 6.677692e+00 1.697038e+01 -2.981227e-01 1.750506e-02 1.697300e+01 > Electronic dipole moment: 43 7.535761e+00 -1.581158e-01 1.713861e-02 7.537439e+00 1.915400e+01 -4.018904e-01 4.356201e-02 1.915826e+01 > Electronic dipole moment: 44 7.371540e+00 -1.570507e-01 1.575952e-02 7.373230e+00 1.873659e+01 -3.991832e-01 4.005671e-02 1.874088e+01 > Electronic dipole moment: 45 7.368890e+00 -1.448809e-01 1.349837e-02 7.370327e+00 1.872985e+01 -3.682507e-01 3.430943e-02 1.873351e+01 > Electronic dipole moment: 46 6.427290e+00 -1.461367e-01 8.646592e-03 6.428957e+00 1.633655e+01 -3.714424e-01 2.197745e-02 1.634078e+01 > Electronic dipole moment: 47 6.491709e+00 -2.531674e-01 -2.973506e-02 6.496712e+00 1.650028e+01 -6.434874e-01 -7.557899e-02 1.651300e+01 > Electronic dipole moment: 48 6.343994e+00 -4.905020e-01 4.585027e-03 6.362930e+00 1.612483e+01 -1.246732e+00 1.165398e-02 1.617296e+01 > Electronic dipole moment: 49 6.406304e+00 2.473912e-01 5.246410e-02 6.411293e+00 1.628320e+01 6.288059e-01 1.333505e-01 1.629589e+01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 -1.104300e-03 4.032356e-04 7.420831e-03 7.513375e-03 -2.806851e-03 1.024923e-03 1.886187e-02 1.909710e-02 > Transition dipole moment: 0 -> 2 7.308731e-07 1.090743e-05 2.227647e-04 2.230328e-04 1.857694e-06 2.772392e-05 5.662115e-04 5.668928e-04 > Transition dipole moment: 0 -> 3 -3.038609e-02 -4.715548e-03 5.928471e-03 3.131609e-02 -7.723376e-02 -1.198573e-02 1.506867e-02 7.959759e-02 > Transition dipole moment: 0 -> 4 -1.356270e-01 4.615146e-03 1.878762e-03 1.357185e-01 -3.447294e-01 1.173053e-02 4.775337e-03 3.449620e-01 > Transition dipole moment: 0 -> 5 -2.171673e-03 1.956623e-04 2.937641e-04 2.200169e-03 -5.519842e-03 4.973241e-04 7.466739e-04 5.592273e-03 > Transition dipole moment: 0 -> 6 -6.733056e-03 -1.281586e-02 -1.705009e-01 1.711144e-01 -1.711373e-02 -3.257466e-02 -4.333703e-01 4.349296e-01 > Transition dipole moment: 0 -> 7 -4.723230e-02 8.434180e-03 -7.814086e-03 4.861158e-02 -1.200526e-01 2.143755e-02 -1.986143e-02 1.235583e-01 > Transition dipole moment: 0 -> 8 1.911171e-04 2.703653e-03 8.330456e-03 8.760295e-03 4.857714e-04 6.872003e-03 2.117391e-02 2.226645e-02 > Transition dipole moment: 0 -> 9 -1.129075e-02 2.294581e-02 4.639165e-01 4.646208e-01 -2.869823e-02 5.832244e-02 1.179158e+00 1.180949e+00 > Transition dipole moment: 0 -> 10 2.873001e-03 2.155400e-02 2.544819e-02 3.347297e-02 7.302441e-03 5.478482e-02 6.468286e-02 8.507981e-02 > Transition dipole moment: 0 -> 11 -1.235192e-02 -1.665930e-02 3.077273e-03 2.096597e-02 -3.139546e-02 -4.234373e-02 7.821650e-03 5.329019e-02 > Transition dipole moment: 0 -> 12 -3.710806e-03 -4.925913e-02 1.557337e-01 1.633806e-01 -9.431930e-03 -1.252042e-01 3.958357e-01 4.152721e-01 > Transition dipole moment: 0 -> 13 6.220249e-02 1.883208e-01 1.038750e-01 2.238837e-01 1.581030e-01 4.786639e-01 2.640240e-01 5.690557e-01 > Transition dipole moment: 0 -> 14 -7.256488e-03 -1.555608e-01 3.463557e-01 3.797553e-01 -1.844416e-02 -3.953962e-01 8.803484e-01 9.652418e-01 > Transition dipole moment: 0 -> 15 6.132111e-04 -1.910272e-03 -4.599911e-04 2.058339e-03 1.558627e-03 -4.855429e-03 -1.169181e-03 5.231777e-03 > Transition dipole moment: 0 -> 16 6.806224e-04 -1.728676e-03 8.035432e-02 8.037579e-02 1.729970e-03 -4.393857e-03 2.042403e-01 2.042949e-01 > Transition dipole moment: 0 -> 17 9.205990e-02 -6.626389e-03 -1.213136e-03 9.230605e-02 2.339930e-01 -1.684260e-02 -3.083486e-03 2.346186e-01 > Transition dipole moment: 0 -> 18 5.535543e-01 -1.620101e-02 1.228796e-04 5.537913e-01 1.406995e+00 -4.117887e-02 3.123288e-04 1.407597e+00 > Transition dipole moment: 0 -> 19 -4.276996e-04 -1.396978e-03 4.337180e-03 4.576636e-03 -1.087104e-03 -3.550764e-03 1.102401e-02 1.163265e-02 > Transition dipole moment: 0 -> 20 -4.576042e-03 4.834858e-03 1.027667e-03 6.735883e-03 -1.163114e-02 1.228899e-02 2.612069e-03 1.712091e-02 > Transition dipole moment: 0 -> 21 -5.430004e-03 1.601577e-02 1.752924e-01 1.761062e-01 -1.380170e-02 4.070803e-02 4.455489e-01 4.476175e-01 > Transition dipole moment: 0 -> 22 -1.967213e-03 2.279288e-03 -2.134098e-04 3.018381e-03 -5.000158e-03 5.793374e-03 -5.424337e-04 7.671961e-03 > Transition dipole moment: 0 -> 23 3.034460e-04 -3.957460e-04 8.353184e-04 9.728572e-04 7.712829e-04 -1.005886e-03 2.123168e-03 2.472757e-03 > Transition dipole moment: 0 -> 24 -1.720617e-03 2.919234e-02 -1.602526e-06 2.924300e-02 -4.373373e-03 7.419955e-02 -4.073217e-06 7.432832e-02 > Transition dipole moment: 0 -> 25 -5.936463e-03 1.886838e-01 -1.506944e-02 1.893777e-01 -1.508899e-02 4.795865e-01 -3.830269e-02 4.813502e-01 > Transition dipole moment: 0 -> 26 2.113253e-03 2.514416e-02 -4.117122e-04 2.523617e-02 5.371354e-03 6.391010e-02 -1.046468e-03 6.414396e-02 > Transition dipole moment: 0 -> 27 6.949625e-02 -4.798131e-03 7.264062e-05 6.966173e-02 1.766419e-01 -1.219563e-02 1.846341e-04 1.770625e-01 > Transition dipole moment: 0 -> 28 -7.415263e-04 -4.572614e-05 3.590678e-03 3.666731e-03 -1.884772e-03 -1.162243e-04 9.126595e-03 9.319904e-03 > Transition dipole moment: 0 -> 29 7.295746e-04 7.584687e-04 3.380568e-03 3.540592e-03 1.854394e-03 1.927836e-03 8.592548e-03 8.999290e-03 > Transition dipole moment: 0 -> 30 4.148364e-02 -1.503146e-02 4.999623e-03 4.440533e-02 1.054409e-01 -3.820616e-02 1.270778e-02 1.128671e-01 > Transition dipole moment: 0 -> 31 -8.853691e-04 6.803103e-03 -2.474594e-02 2.567932e-02 -2.250384e-03 1.729177e-02 -6.289791e-02 6.527034e-02 > Transition dipole moment: 0 -> 32 -1.727709e-02 -2.391193e-02 -7.240577e-03 3.037604e-02 -4.391398e-02 -6.077807e-02 -1.840371e-02 7.720821e-02 > Transition dipole moment: 0 -> 33 1.250884e-03 -1.090756e-02 5.395719e-02 5.506286e-02 3.179431e-03 -2.772425e-02 1.371455e-01 1.399558e-01 > Transition dipole moment: 0 -> 34 2.411139e-02 4.978214e-02 1.479295e-02 5.725777e-02 6.128505e-02 1.265336e-01 3.759993e-02 1.455348e-01 > Transition dipole moment: 0 -> 35 6.226320e-02 9.907185e-03 -8.690000e-03 6.364255e-02 1.582573e-01 2.518156e-02 -2.208778e-02 1.617633e-01 > Transition dipole moment: 0 -> 36 9.635872e-03 -1.083334e-02 3.249172e-02 3.557981e-02 2.449195e-02 -2.753560e-02 8.258574e-02 9.043489e-02 > Transition dipole moment: 0 -> 37 -2.585384e-02 3.773982e-02 2.098166e-02 5.032838e-02 -6.571392e-02 9.592509e-02 5.333006e-02 1.279220e-01 > Transition dipole moment: 0 -> 38 1.987944e-02 -3.151857e-02 1.546417e-02 4.034542e-02 5.052850e-02 -8.011223e-02 3.930601e-02 1.025478e-01 > Transition dipole moment: 0 -> 39 9.358366e-02 -2.583612e-03 3.277476e-03 9.367666e-02 2.378660e-01 -6.566888e-03 8.330514e-03 2.381024e-01 > Transition dipole moment: 0 -> 40 -2.121867e-02 2.819421e-03 2.188450e-02 3.061230e-02 -5.393250e-02 7.166254e-03 5.562486e-02 7.780871e-02 > Transition dipole moment: 0 -> 41 8.135149e-02 -2.050442e-02 -2.778422e-03 8.394174e-02 2.067749e-01 -5.211706e-02 -7.062046e-03 2.133587e-01 > Transition dipole moment: 0 -> 42 2.137909e-01 -1.906193e-02 -2.085162e-03 2.146492e-01 5.434025e-01 -4.845060e-02 -5.299955e-03 5.455839e-01 > Transition dipole moment: 0 -> 43 -4.330563e-02 2.869868e-03 9.543046e-04 4.341110e-02 -1.100719e-01 7.294479e-03 2.425601e-03 1.103400e-01 > Transition dipole moment: 0 -> 44 -1.361506e-03 3.009007e-03 7.289485e-02 7.296963e-02 -3.460604e-03 7.648135e-03 1.852803e-01 1.854703e-01 > Transition dipole moment: 0 -> 45 -9.507619e-03 8.751733e-02 3.362643e-03 8.809645e-02 -2.416596e-02 2.224469e-01 8.546989e-03 2.239189e-01 > Transition dipole moment: 0 -> 46 2.616599e-01 -2.958601e-03 1.746857e-03 2.616825e-01 6.650733e-01 -7.520016e-03 4.440068e-03 6.651307e-01 > Transition dipole moment: 0 -> 47 -5.714431e-02 -4.582469e-03 1.848198e-03 5.735754e-02 -1.452464e-01 -1.164748e-02 4.697651e-03 1.457883e-01 > Transition dipole moment: 0 -> 48 7.118090e-03 -1.533227e-03 -3.355731e-02 3.433819e-02 1.809238e-02 -3.897076e-03 -8.529420e-02 8.727899e-02 > Transition dipole moment: 0 -> 49 1.566322e-02 -3.421179e-02 2.121289e-03 3.768664e-02 3.981194e-02 -8.695771e-02 5.391781e-03 9.578990e-02 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 1.566540e-01 4.262807e+00 > Core repulsion: 2.653413e+01 7.220363e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): 1.258433e+01 3.424398e+02 > Total: 1.274098e+01 3.467026e+02 > Error: 5.667189e-03 1.542133e-01 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.815279e-03 3.773439e-02 -3.691111e-05 -9.606040e-04 1.996818e-02 -1.953252e-05 > Atom coordinates: 1 C 2.824828e+00 -2.840237e-02 3.778706e-03 1.494834e+00 -1.502988e-02 1.999605e-03 > Atom coordinates: 2 H -6.718594e-01 1.986504e+00 1.946505e-03 -3.555327e-01 1.051213e+00 1.030046e-03 > Atom coordinates: 3 H -7.054198e-01 -9.922521e-01 -1.753823e+00 -3.732921e-01 -5.250772e-01 -9.280831e-01 > Atom coordinates: 4 H -7.093199e-01 -9.931053e-01 1.719301e+00 -3.753559e-01 -5.255287e-01 9.098147e-01 > Atom coordinates: 5 H 3.509149e+00 9.929806e-01 -1.719636e+00 1.856962e+00 5.254627e-01 -9.099923e-01 > Atom coordinates: 6 H 3.467431e+00 1.000634e+00 1.737379e+00 1.834885e+00 5.295125e-01 9.193812e-01 > Atom coordinates: 7 H 3.524817e+00 -1.986379e+00 -2.453161e-05 1.865253e+00 -1.051146e+00 -1.298157e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965637e-04 7.459748e-01 2.121223e-03 5.273588e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -1.153852e-01 -3.787500e-03 -2.333301e-03 -9.614323e+00 -3.155884e-01 -1.944193e-01 > Atom momenta: 1 C 1.243207e-01 -3.599050e-03 -4.525439e-05 1.035886e+01 -2.998861e-01 -3.770763e-03 > Atom momenta: 2 H -5.557780e-02 1.014982e-01 3.026250e-04 -4.630948e+00 8.457208e+00 2.521583e-02 > Atom momenta: 3 H -5.216518e-02 -4.594814e-02 -8.115477e-02 -4.346595e+00 -3.828568e+00 -6.762115e+00 > Atom momenta: 4 H -5.380789e-02 -4.746327e-02 8.246903e-02 -4.483472e+00 -3.954814e+00 6.871624e+00 > Atom momenta: 5 H 5.082544e-02 5.482967e-02 -9.326914e-02 4.234963e+00 4.568610e+00 -7.771528e+00 > Atom momenta: 6 H 4.905319e-02 5.532888e-02 9.416090e-02 4.087292e+00 4.610206e+00 7.845833e+00 > Atom momenta: 7 H 5.273676e-02 -1.108588e-01 -1.300948e-04 4.394221e+00 -9.237168e+00 -1.083998e-02 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -3.383851e+00 -9.208001e+01 > Energy of MO: 1 occ -2.904180e+00 -7.902739e+01 > Energy of MO: 2 occ -2.776539e+00 -7.555409e+01 > Energy of MO: 3 occ -2.772172e+00 -7.543525e+01 > Energy of MO: 4 occ -2.550017e+00 -6.939006e+01 > Energy of MO: 5 occ -2.283772e+00 -6.214509e+01 > Energy of MO: 6 occ -2.277190e+00 -6.196600e+01 > Energy of MO: 7 unocc -2.080141e+00 -5.660397e+01 > Energy of MO: 8 unocc -1.987772e+00 -5.409047e+01 > Energy of MO: 9 unocc -1.986913e+00 -5.406708e+01 > Energy of MO: 10 unocc -1.811922e+00 -4.930531e+01 > Energy of MO: 11 unocc -1.656371e+00 -4.507252e+01 > Energy of MO: 12 unocc -1.638949e+00 -4.459842e+01 > Energy of MO: 13 unocc -1.628901e+00 -4.432500e+01 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): 1.235527e+01 3.362066e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.643511e+01 7.193417e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.942093e-02 -9.894743e-03 -1.367977e-02 3.392099e-02 -7.478056e-02 -2.514993e-02 -3.477052e-02 8.621857e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.453310e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798629e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 1.393459e-01 3.791824e+00 9.661083e-01 (6 -> 7) > Excitation energies: 2 1.467987e-01 3.994628e+00 2.892032e-02 (6 -> 7) > Excitation energies: 3 2.616485e-01 7.119874e+00 9.965972e-01 (6 -> 9) > Excitation energies: 4 2.640593e-01 7.185478e+00 9.391193e-01 (6 -> 8) > Excitation energies: 5 2.690621e-01 7.321611e+00 1.931969e-02 (6 -> 8) > Excitation energies: 6 2.722513e-01 7.408395e+00 9.556989e-01 (6 -> 10) > Excitation energies: 7 2.724900e-01 7.414890e+00 3.353132e-01 (6 -> 8) > Excitation energies: 8 2.808395e-01 7.642093e+00 2.262403e-01 (5 -> 7) > Excitation energies: 9 4.140103e-01 1.126588e+01 9.787631e-01 (6 -> 11) > Excitation energies: 10 4.230125e-01 1.151085e+01 -1.068907e-01 (5 -> 7) > Excitation energies: 11 4.406043e-01 1.198955e+01 7.478497e-01 (6 -> 13) > Excitation energies: 12 4.410347e-01 1.200126e+01 1.106454e-01 (6 -> 13) > Excitation energies: 13 4.481589e-01 1.219512e+01 7.095031e-01 (6 -> 12) > Excitation energies: 14 4.484975e-01 1.220434e+01 7.472070e-01 (5 -> 12) > Excitation energies: 15 5.446132e-01 1.481980e+01 1.092701e-02 (5 -> 13) > Excitation energies: 16 5.447448e-01 1.482338e+01 9.555613e-01 (4 -> 8) > Excitation energies: 17 5.818007e-01 1.583173e+01 4.304512e-01 (5 -> 13) > Excitation energies: 18 6.180689e-01 1.681865e+01 -6.322524e-01 (4 -> 10) > Excitation energies: 19 6.910987e-01 1.880590e+01 1.485229e-02 (6 -> 11) > Excitation energies: 20 6.954518e-01 1.892436e+01 1.487385e-02 (5 -> 11) > Excitation energies: 21 7.792055e-01 2.120343e+01 9.825896e-01 (4 -> 12) > Excitation energies: 22 7.838013e-01 2.132849e+01 1.017145e-02 (4 -> 11) > Excitation energies: 23 7.846307e-01 2.135106e+01 7.580305e-03 (6 -> 9) > Excitation energies: 24 7.870640e-01 2.141727e+01 9.639544e-01 (4 -> 13) > Excitation energies: 25 7.881635e-01 2.144719e+01 -1.532071e-02 (4 -> 13) > Excitation energies: 26 7.889944e-01 2.146980e+01 5.000149e-02 (4 -> 13) > Excitation energies: 27 8.080111e-01 2.198728e+01 -5.983680e-02 (4 -> 10) > Excitation energies: 28 9.071261e-01 2.468435e+01 2.474101e-02 (4 -> 8) > Excitation energies: 29 9.074499e-01 2.469317e+01 4.908794e-02 (4 -> 11) > Excitation energies: 30 9.213711e-01 2.507198e+01 7.011120e-01 (4 -> 11) > Excitation energies: 31 9.568531e-01 2.603751e+01 9.987546e-01 (3 -> 10) > Excitation energies: 32 9.617216e-01 2.616999e+01 9.930031e-01 (2 -> 10) > Excitation energies: 33 1.112175e+00 3.026405e+01 9.988106e-01 (3 -> 11) > Excitation energies: 34 1.116042e+00 3.036929e+01 9.774356e-01 (2 -> 11) > Excitation energies: 35 1.123126e+00 3.056206e+01 8.327802e-01 (3 -> 12) > Excitation energies: 36 1.133622e+00 3.084767e+01 9.582938e-01 (2 -> 12) > Excitation energies: 37 1.138474e+00 3.097970e+01 7.608218e-01 (3 -> 13) > Excitation energies: 38 1.141031e+00 3.104927e+01 7.332030e-01 (2 -> 13) > Excitation energies: 39 1.177800e+00 3.204981e+01 3.918078e-01 (1 -> 10) > Excitation energies: 40 1.206886e+00 3.284131e+01 1.563479e-01 (4 -> 12) > Excitation energies: 41 1.214690e+00 3.305367e+01 -3.023736e-01 (1 -> 11) > Excitation energies: 42 1.227470e+00 3.340143e+01 -5.299201e-01 (1 -> 11) > Excitation energies: 43 1.296892e+00 3.529050e+01 9.974382e-01 (0 -> 7) > Excitation energies: 44 1.391705e+00 3.787052e+01 9.993165e-01 (0 -> 8) > Excitation energies: 45 1.392341e+00 3.788783e+01 9.992704e-01 (0 -> 9) > Excitation energies: 46 1.588708e+00 4.323128e+01 9.748334e-01 (0 -> 10) > Excitation energies: 47 1.706583e+00 4.643887e+01 9.915369e-01 (0 -> 11) > Excitation energies: 48 1.719353e+00 4.678634e+01 9.954429e-01 (0 -> 12) > Excitation energies: 49 1.729365e+00 4.705880e+01 9.949925e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 > Total dipole moment: 1 8.237428e+00 -1.837578e-01 9.927655e-03 8.239484e+00 2.093746e+01 -4.670659e-01 2.523359e-02 2.094268e+01 > Total dipole moment: 2 6.934678e+00 -1.573134e-01 1.360458e-03 6.936462e+00 1.762620e+01 -3.998508e-01 3.457941e-03 1.763073e+01 > Total dipole moment: 3 8.156728e+00 -1.728703e-01 6.710129e-03 8.158562e+00 2.073234e+01 -4.393926e-01 1.705545e-02 2.073700e+01 > Total dipole moment: 4 8.022678e+00 -1.817438e-01 8.100167e-03 8.024741e+00 2.039162e+01 -4.619466e-01 2.058858e-02 2.039686e+01 > Total dipole moment: 5 6.934277e+00 -1.573039e-01 1.356964e-03 6.936061e+00 1.762518e+01 -3.998268e-01 3.449060e-03 1.762971e+01 > Total dipole moment: 6 7.244878e+00 -1.743692e-01 1.855801e-03 7.246976e+00 1.841465e+01 -4.432025e-01 4.716976e-03 1.841998e+01 > Total dipole moment: 7 7.076137e+00 -1.608345e-01 2.215474e-03 7.077965e+00 1.798575e+01 -4.088006e-01 5.631175e-03 1.799040e+01 > Total dipole moment: 8 7.005539e+00 -1.581131e-01 1.461279e-03 7.007323e+00 1.780631e+01 -4.018834e-01 3.714201e-03 1.781084e+01 > Total dipole moment: 9 7.285820e+00 -2.825737e-01 -3.796408e-02 7.291396e+00 1.851871e+01 -7.182310e-01 -9.649509e-02 1.853288e+01 > Total dipole moment: 10 6.951456e+00 -1.596961e-01 1.285260e-03 6.953291e+00 1.766884e+01 -4.059070e-01 3.266805e-03 1.767351e+01 > Total dipole moment: 11 7.078944e+00 5.761693e-02 2.610786e-02 7.079227e+00 1.799288e+01 1.464477e-01 6.635957e-02 1.799360e+01 > Total dipole moment: 12 6.938613e+00 -1.537526e-01 1.890524e-03 6.940317e+00 1.763620e+01 -3.908003e-01 4.805233e-03 1.764053e+01 > Total dipole moment: 13 7.046468e+00 -3.321068e-01 2.665573e-03 7.054290e+00 1.791034e+01 -8.441316e-01 6.775212e-03 1.793022e+01 > Total dipole moment: 14 7.149104e+00 -2.056693e-01 1.496920e-02 7.152077e+00 1.817121e+01 -5.227594e-01 3.804791e-02 1.817877e+01 > Total dipole moment: 15 6.933564e+00 -1.572696e-01 1.357083e-03 6.935348e+00 1.762337e+01 -3.997395e-01 3.449362e-03 1.762790e+01 > Total dipole moment: 16 7.977380e+00 -1.898734e-01 6.098310e-04 7.979639e+00 2.027648e+01 -4.826102e-01 1.550036e-03 2.028222e+01 > Total dipole moment: 17 7.011949e+00 -1.373932e-01 7.920681e-03 7.013300e+00 1.782260e+01 -3.492187e-01 2.013237e-02 1.782603e+01 > Total dipole moment: 18 7.099125e+00 -1.485975e-01 5.291811e-03 7.100682e+00 1.804418e+01 -3.776973e-01 1.345044e-02 1.804814e+01 > Total dipole moment: 19 6.933809e+00 -1.573224e-01 1.343999e-03 6.935593e+00 1.762399e+01 -3.998737e-01 3.416105e-03 1.762852e+01 > Total dipole moment: 20 6.933810e+00 -1.573162e-01 1.341562e-03 6.935595e+00 1.762399e+01 -3.998580e-01 3.409911e-03 1.762853e+01 > Total dipole moment: 21 7.037212e+00 -5.189102e-01 -7.583564e-03 7.056322e+00 1.788681e+01 -1.318938e+00 -1.927550e-02 1.793539e+01 > Total dipole moment: 22 6.933627e+00 -1.572723e-01 1.351532e-03 6.935410e+00 1.762353e+01 -3.997465e-01 3.435253e-03 1.762806e+01 > Total dipole moment: 23 6.933597e+00 -1.572920e-01 1.353285e-03 6.935381e+00 1.762345e+01 -3.997965e-01 3.439708e-03 1.762798e+01 > Total dipole moment: 24 7.099436e+00 1.886909e-01 3.267556e-02 7.102019e+00 1.804497e+01 4.796045e-01 8.305300e-02 1.805153e+01 > Total dipole moment: 25 6.933629e+00 -1.572241e-01 1.360719e-03 6.935412e+00 1.762353e+01 -3.996240e-01 3.458603e-03 1.762806e+01 > Total dipole moment: 26 6.934013e+00 -1.563534e-01 1.442050e-03 6.935775e+00 1.762451e+01 -3.974107e-01 3.665327e-03 1.762899e+01 > Total dipole moment: 27 6.937257e+00 -1.574642e-01 1.293738e-03 6.939044e+00 1.763275e+01 -4.002341e-01 3.288354e-03 1.763730e+01 > Total dipole moment: 28 6.934374e+00 -1.574373e-01 1.334881e-03 6.936161e+00 1.762542e+01 -4.001658e-01 3.392929e-03 1.762997e+01 > Total dipole moment: 29 6.935078e+00 -1.576650e-01 1.239044e-03 6.936870e+00 1.762721e+01 -4.007445e-01 3.149337e-03 1.763177e+01 > Total dipole moment: 30 7.093084e+00 -2.147011e-01 -2.036093e-02 7.096362e+00 1.802883e+01 -5.457160e-01 -5.175234e-02 1.803716e+01 > Total dipole moment: 31 6.217452e+00 -1.508203e-01 -4.727440e-03 6.219283e+00 1.580319e+01 -3.833471e-01 -1.201596e-02 1.580784e+01 > Total dipole moment: 32 6.226937e+00 -1.464224e-01 -3.984579e-03 6.228659e+00 1.582730e+01 -3.721688e-01 -1.012779e-02 1.583168e+01 > Total dipole moment: 33 6.313675e+00 -2.647669e-01 -4.649733e-02 6.319395e+00 1.604776e+01 -6.729705e-01 -1.181845e-01 1.606230e+01 > Total dipole moment: 34 6.328333e+00 -2.610817e-01 -4.384757e-02 6.333868e+00 1.608502e+01 -6.636035e-01 -1.114494e-01 1.609909e+01 > Total dipole moment: 35 6.310756e+00 -3.775290e-01 -2.872010e-03 6.322039e+00 1.604035e+01 -9.595831e-01 -7.299922e-03 1.606902e+01 > Total dipole moment: 36 6.169030e+00 -4.846918e-01 -4.321940e-03 6.188043e+00 1.568011e+01 -1.231964e+00 -1.098528e-02 1.572844e+01 > Total dipole moment: 37 6.242910e+00 1.338075e-01 3.155716e-02 6.244424e+00 1.586790e+01 3.401048e-01 8.021032e-02 1.587175e+01 > Total dipole moment: 38 6.239604e+00 2.069226e-01 3.628025e-02 6.243140e+00 1.585950e+01 5.259449e-01 9.221521e-02 1.586848e+01 > Total dipole moment: 39 6.811871e+00 -1.509971e-01 -9.459148e-04 6.813544e+00 1.731405e+01 -3.837964e-01 -2.404276e-03 1.731830e+01 > Total dipole moment: 40 6.930720e+00 -1.678919e-01 5.650630e-04 6.932753e+00 1.761614e+01 -4.267386e-01 1.436247e-03 1.762130e+01 > Total dipole moment: 41 6.887069e+00 -1.617637e-01 -2.332435e-03 6.888969e+00 1.750519e+01 -4.111624e-01 -5.928459e-03 1.751002e+01 > Total dipole moment: 42 6.650054e+00 -1.202773e-01 -6.651851e-03 6.651145e+00 1.690275e+01 -3.057145e-01 -1.690732e-02 1.690553e+01 > Total dipole moment: 43 7.515696e+00 -1.679612e-01 3.474661e-03 7.517573e+00 1.910300e+01 -4.269148e-01 8.831710e-03 1.910777e+01 > Total dipole moment: 44 7.354136e+00 -1.669695e-01 2.109410e-03 7.356032e+00 1.869235e+01 -4.243941e-01 5.361588e-03 1.869717e+01 > Total dipole moment: 45 7.351452e+00 -1.549165e-01 -1.456138e-04 7.353084e+00 1.868553e+01 -3.937586e-01 -3.701135e-04 1.868968e+01 > Total dipole moment: 46 6.402741e+00 -1.560417e-01 -5.077105e-03 6.404644e+00 1.627415e+01 -3.966184e-01 -1.290472e-02 1.627898e+01 > Total dipole moment: 47 6.469058e+00 -2.668711e-01 -4.614210e-02 6.474725e+00 1.644271e+01 -6.783187e-01 -1.172815e-01 1.645711e+01 > Total dipole moment: 48 6.318908e+00 -5.047556e-01 -6.006655e-03 6.339039e+00 1.606107e+01 -1.282961e+00 -1.526740e-02 1.611223e+01 > Total dipole moment: 49 6.381208e+00 2.462386e-01 3.860461e-02 6.386074e+00 1.621942e+01 6.258762e-01 9.812316e-02 1.623178e+01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 > Electronic dipole moment: 1 8.266849e+00 -1.738631e-01 2.360743e-02 8.268711e+00 2.101224e+01 -4.419160e-01 6.000411e-02 2.101697e+01 > Electronic dipole moment: 2 6.964099e+00 -1.474187e-01 1.504023e-02 6.965675e+00 1.770098e+01 -3.747009e-01 3.822846e-02 1.770498e+01 > Electronic dipole moment: 3 8.186149e+00 -1.629756e-01 2.038990e-02 8.187796e+00 2.080712e+01 -4.142427e-01 5.182597e-02 2.081131e+01 > Electronic dipole moment: 4 8.052099e+00 -1.718490e-01 2.177994e-02 8.053962e+00 2.046640e+01 -4.367967e-01 5.535909e-02 2.047113e+01 > Electronic dipole moment: 5 6.963698e+00 -1.474092e-01 1.503674e-02 6.965274e+00 1.769996e+01 -3.746769e-01 3.821958e-02 1.770396e+01 > Electronic dipole moment: 6 7.274299e+00 -1.644745e-01 1.553557e-02 7.276175e+00 1.848943e+01 -4.180526e-01 3.948749e-02 1.849419e+01 > Electronic dipole moment: 7 7.105558e+00 -1.509398e-01 1.589525e-02 7.107179e+00 1.806053e+01 -3.836507e-01 4.040169e-02 1.806465e+01 > Electronic dipole moment: 8 7.034960e+00 -1.482183e-01 1.514105e-02 7.036538e+00 1.788109e+01 -3.767335e-01 3.848472e-02 1.788510e+01 > Electronic dipole moment: 9 7.315241e+00 -2.726790e-01 -2.428431e-02 7.320361e+00 1.859349e+01 -6.930810e-01 -6.172457e-02 1.860651e+01 > Electronic dipole moment: 10 6.980877e+00 -1.498013e-01 1.496503e-02 6.982500e+00 1.774362e+01 -3.807571e-01 3.803732e-02 1.774775e+01 > Electronic dipole moment: 11 7.108365e+00 6.751168e-02 3.978763e-02 7.108797e+00 1.806767e+01 1.715976e-01 1.011301e-01 1.806876e+01 > Electronic dipole moment: 12 6.968034e+00 -1.438579e-01 1.557030e-02 6.969536e+00 1.771098e+01 -3.656504e-01 3.957575e-02 1.771480e+01 > Electronic dipole moment: 13 7.075889e+00 -3.222121e-01 1.634534e-02 7.083240e+00 1.798512e+01 -8.189816e-01 4.154573e-02 1.800380e+01 > Electronic dipole moment: 14 7.178525e+00 -1.957746e-01 2.864897e-02 7.181251e+00 1.824599e+01 -4.976095e-01 7.281843e-02 1.825292e+01 > Electronic dipole moment: 15 6.962985e+00 -1.473748e-01 1.503686e-02 6.964561e+00 1.769815e+01 -3.745896e-01 3.821988e-02 1.770215e+01 > Electronic dipole moment: 16 8.006801e+00 -1.799787e-01 1.428960e-02 8.008836e+00 2.035126e+01 -4.574603e-01 3.632055e-02 2.035644e+01 > Electronic dipole moment: 17 7.041370e+00 -1.274984e-01 2.160045e-02 7.042557e+00 1.789738e+01 -3.240688e-01 5.490289e-02 1.790040e+01 > Electronic dipole moment: 18 7.128546e+00 -1.387028e-01 1.897158e-02 7.129920e+00 1.811896e+01 -3.525473e-01 4.822096e-02 1.812245e+01 > Electronic dipole moment: 19 6.963230e+00 -1.474276e-01 1.502377e-02 6.964806e+00 1.769877e+01 -3.747237e-01 3.818662e-02 1.770278e+01 > Electronic dipole moment: 20 6.963231e+00 -1.474215e-01 1.502133e-02 6.964808e+00 1.769877e+01 -3.747081e-01 3.818043e-02 1.770278e+01 > Electronic dipole moment: 21 7.066633e+00 -5.090155e-01 6.096207e-03 7.084944e+00 1.796159e+01 -1.293788e+00 1.549502e-02 1.800814e+01 > Electronic dipole moment: 22 6.963048e+00 -1.473776e-01 1.503130e-02 6.964623e+00 1.769831e+01 -3.745965e-01 3.820577e-02 1.770231e+01 > Electronic dipole moment: 23 6.963018e+00 -1.473973e-01 1.503306e-02 6.964594e+00 1.769823e+01 -3.746466e-01 3.821023e-02 1.770224e+01 > Electronic dipole moment: 24 7.128857e+00 1.985856e-01 4.635533e-02 7.131773e+00 1.811975e+01 5.047544e-01 1.178235e-01 1.812716e+01 > Electronic dipole moment: 25 6.963050e+00 -1.473294e-01 1.504049e-02 6.964625e+00 1.769831e+01 -3.744740e-01 3.822912e-02 1.770231e+01 > Electronic dipole moment: 26 6.963434e+00 -1.464586e-01 1.512182e-02 6.964990e+00 1.769929e+01 -3.722607e-01 3.843585e-02 1.770324e+01 > Electronic dipole moment: 27 6.966678e+00 -1.475694e-01 1.497351e-02 6.968257e+00 1.770753e+01 -3.750842e-01 3.805887e-02 1.771155e+01 > Electronic dipole moment: 28 6.963795e+00 -1.475426e-01 1.501465e-02 6.965374e+00 1.770021e+01 -3.750159e-01 3.816345e-02 1.770422e+01 > Electronic dipole moment: 29 6.964499e+00 -1.477703e-01 1.491882e-02 6.966083e+00 1.770200e+01 -3.755946e-01 3.791986e-02 1.770602e+01 > Electronic dipole moment: 30 7.122505e+00 -2.048064e-01 -6.681162e-03 7.125452e+00 1.810361e+01 -5.205660e-01 -1.698182e-02 1.811110e+01 > Electronic dipole moment: 31 6.246873e+00 -1.409256e-01 8.952332e-03 6.248469e+00 1.587797e+01 -3.581972e-01 2.275456e-02 1.588203e+01 > Electronic dipole moment: 32 6.256358e+00 -1.365277e-01 9.695193e-03 6.257855e+00 1.590208e+01 -3.470189e-01 2.464273e-02 1.590588e+01 > Electronic dipole moment: 33 6.343095e+00 -2.548722e-01 -3.281756e-02 6.348299e+00 1.612254e+01 -6.478206e-01 -8.341394e-02 1.613577e+01 > Electronic dipole moment: 34 6.357754e+00 -2.511869e-01 -3.016780e-02 6.362786e+00 1.615980e+01 -6.384536e-01 -7.667891e-02 1.617259e+01 > Electronic dipole moment: 35 6.340177e+00 -3.676342e-01 1.080776e-02 6.350836e+00 1.611513e+01 -9.344332e-01 2.747060e-02 1.614222e+01 > Electronic dipole moment: 36 6.198451e+00 -4.747971e-01 9.357831e-03 6.216616e+00 1.575489e+01 -1.206814e+00 2.378524e-02 1.580106e+01 > Electronic dipole moment: 37 6.272331e+00 1.437022e-01 4.523694e-02 6.274140e+00 1.594268e+01 3.652547e-01 1.149808e-01 1.594728e+01 > Electronic dipole moment: 38 6.269025e+00 2.168174e-01 4.996002e-02 6.272972e+00 1.593428e+01 5.510949e-01 1.269857e-01 1.594431e+01 > Electronic dipole moment: 39 6.841292e+00 -1.411024e-01 1.273386e-02 6.842758e+00 1.738883e+01 -3.586465e-01 3.236624e-02 1.739256e+01 > Electronic dipole moment: 40 6.960141e+00 -1.579971e-01 1.424483e-02 6.961948e+00 1.769092e+01 -4.015887e-01 3.620677e-02 1.769551e+01 > Electronic dipole moment: 41 6.916490e+00 -1.518689e-01 1.134734e-02 6.918166e+00 1.757997e+01 -3.860124e-01 2.884206e-02 1.758423e+01 > Electronic dipole moment: 42 6.679475e+00 -1.103826e-01 7.027921e-03 6.680390e+00 1.697753e+01 -2.805645e-01 1.786320e-02 1.697986e+01 > Electronic dipole moment: 43 7.545117e+00 -1.580664e-01 1.715443e-02 7.546792e+00 1.917778e+01 -4.017649e-01 4.360223e-02 1.918203e+01 > Electronic dipole moment: 44 7.383557e+00 -1.570747e-01 1.578918e-02 7.385244e+00 1.876713e+01 -3.992442e-01 4.013211e-02 1.877142e+01 > Electronic dipole moment: 45 7.380873e+00 -1.450218e-01 1.353416e-02 7.382310e+00 1.876031e+01 -3.686087e-01 3.440041e-02 1.876396e+01 > Electronic dipole moment: 46 6.432162e+00 -1.461469e-01 8.602667e-03 6.433828e+00 1.634893e+01 -3.714685e-01 2.186580e-02 1.635316e+01 > Electronic dipole moment: 47 6.498479e+00 -2.569763e-01 -3.246232e-02 6.503639e+00 1.651749e+01 -6.531688e-01 -8.251101e-02 1.653060e+01 > Electronic dipole moment: 48 6.348329e+00 -4.948609e-01 7.673117e-03 6.367592e+00 1.613585e+01 -1.257811e+00 1.950312e-02 1.618481e+01 > Electronic dipole moment: 49 6.410629e+00 2.561333e-01 5.228438e-02 6.415957e+00 1.629420e+01 6.510261e-01 1.328937e-01 1.630774e+01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 -1.126773e-03 4.202113e-04 7.720641e-03 7.813738e-03 -2.863973e-03 1.068071e-03 1.962392e-02 1.986054e-02 > Transition dipole moment: 0 -> 2 -6.636229e-07 1.138485e-05 2.305372e-04 2.308191e-04 -1.686761e-06 2.893740e-05 5.859671e-04 5.866836e-04 > Transition dipole moment: 0 -> 3 -3.027460e-02 -4.729768e-03 5.766905e-03 3.117979e-02 -7.695036e-02 -1.202187e-02 1.465801e-02 7.925112e-02 > Transition dipole moment: 0 -> 4 -1.355976e-01 4.596009e-03 1.853869e-03 1.356881e-01 -3.446548e-01 1.168189e-02 4.712066e-03 3.448849e-01 > Transition dipole moment: 0 -> 5 -2.178161e-03 1.963035e-04 2.986721e-04 2.207289e-03 -5.536334e-03 4.989539e-04 7.591490e-04 5.610371e-03 > Transition dipole moment: 0 -> 6 -4.352345e-03 -1.328081e-02 -1.709529e-01 1.715233e-01 -1.106256e-02 -3.375645e-02 -4.345191e-01 4.359687e-01 > Transition dipole moment: 0 -> 7 -4.729815e-02 7.686189e-03 -1.654624e-02 5.069488e-02 -1.202199e-01 1.953635e-02 -4.205636e-02 1.288536e-01 > Transition dipole moment: 0 -> 8 2.158245e-04 2.762175e-03 8.386735e-03 8.832526e-03 5.485712e-04 7.020750e-03 2.131696e-02 2.245005e-02 > Transition dipole moment: 0 -> 9 -1.129108e-02 2.280048e-02 4.636113e-01 4.643089e-01 -2.869907e-02 5.795305e-02 1.178383e+00 1.180156e+00 > Transition dipole moment: 0 -> 10 2.870436e-03 2.198213e-02 2.540531e-02 3.371770e-02 7.295922e-03 5.587301e-02 6.457388e-02 8.570187e-02 > Transition dipole moment: 0 -> 11 -5.494729e-03 -4.625300e-02 1.523611e-01 1.593218e-01 -1.396621e-02 -1.175634e-01 3.872633e-01 4.049557e-01 > Transition dipole moment: 0 -> 12 1.166968e-02 6.908566e-03 2.491487e-02 2.836654e-02 2.966137e-02 1.755983e-02 6.332729e-02 7.210056e-02 > Transition dipole moment: 0 -> 13 6.004305e-02 1.877401e-01 1.045470e-01 2.231179e-01 1.526142e-01 4.771878e-01 2.657320e-01 5.671092e-01 > Transition dipole moment: 0 -> 14 -7.207821e-03 -1.570652e-01 3.458545e-01 3.799168e-01 -1.832046e-02 -3.992200e-01 8.790748e-01 9.656525e-01 > Transition dipole moment: 0 -> 15 5.709715e-04 -1.905775e-03 -5.250818e-04 2.057595e-03 1.451265e-03 -4.843998e-03 -1.334625e-03 5.229886e-03 > Transition dipole moment: 0 -> 16 6.608160e-04 -1.850672e-03 7.851054e-02 7.853513e-02 1.679627e-03 -4.703939e-03 1.995539e-01 1.996164e-01 > Transition dipole moment: 0 -> 17 8.988065e-02 -6.665790e-03 -1.247937e-03 9.013613e-02 2.284539e-01 -1.694275e-02 -3.171941e-03 2.291032e-01 > Transition dipole moment: 0 -> 18 5.531418e-01 -1.616621e-02 1.189364e-04 5.533780e-01 1.405947e+00 -4.109041e-02 3.023062e-04 1.406547e+00 > Transition dipole moment: 0 -> 19 -4.187949e-04 -1.379118e-03 4.286964e-03 4.522767e-03 -1.064471e-03 -3.505369e-03 1.089638e-02 1.149573e-02 > Transition dipole moment: 0 -> 20 -4.544338e-03 4.779870e-03 1.015191e-03 6.672989e-03 -1.155056e-02 1.214922e-02 2.580359e-03 1.696105e-02 > Transition dipole moment: 0 -> 21 -5.388859e-03 1.590398e-02 1.751522e-01 1.759553e-01 -1.369712e-02 4.042388e-02 4.451926e-01 4.472339e-01 > Transition dipole moment: 0 -> 22 -2.019990e-03 2.905726e-03 -2.528718e-04 3.547894e-03 -5.134303e-03 7.385621e-03 -6.427360e-04 9.017848e-03 > Transition dipole moment: 0 -> 23 3.060598e-04 -2.557584e-04 6.671003e-04 7.772437e-04 7.779265e-04 -6.500733e-04 1.695600e-03 1.975557e-03 > Transition dipole moment: 0 -> 24 -5.930883e-03 1.922234e-01 -1.478763e-02 1.928826e-01 -1.507481e-02 4.885832e-01 -3.758641e-02 4.902587e-01 > Transition dipole moment: 0 -> 25 -7.183158e-04 -2.617005e-03 2.318942e-03 3.569619e-03 -1.825777e-03 -6.651765e-03 5.894163e-03 9.073069e-03 > Transition dipole moment: 0 -> 26 2.650871e-03 8.662368e-03 7.211495e-04 9.087563e-03 6.737844e-03 2.201755e-02 1.832979e-03 2.309829e-02 > Transition dipole moment: 0 -> 27 6.928077e-02 -4.563218e-03 7.541262e-05 6.943093e-02 1.760942e-01 -1.159855e-02 1.916798e-04 1.764759e-01 > Transition dipole moment: 0 -> 28 -6.231310e-04 -5.702291e-05 3.617391e-03 3.671112e-03 -1.583841e-03 -1.449378e-04 9.194493e-03 9.331037e-03 > Transition dipole moment: 0 -> 29 4.933180e-04 8.201523e-04 3.286876e-03 3.423386e-03 1.253890e-03 2.084620e-03 8.354408e-03 8.701380e-03 > Transition dipole moment: 0 -> 30 3.933301e-02 -1.491268e-02 4.924868e-03 4.235243e-02 9.997456e-02 -3.790427e-02 1.251777e-02 1.076492e-01 > Transition dipole moment: 0 -> 31 -8.571460e-04 6.832667e-03 -2.489312e-02 2.582804e-02 -2.178648e-03 1.736691e-02 -6.327201e-02 6.564833e-02 > Transition dipole moment: 0 -> 32 -1.694262e-02 -2.409643e-02 -7.252587e-03 3.033629e-02 -4.306386e-02 -6.124704e-02 -1.843424e-02 7.710718e-02 > Transition dipole moment: 0 -> 33 1.329945e-03 -1.062090e-02 5.365538e-02 5.471263e-02 3.380385e-03 -2.699563e-02 1.363784e-01 1.390657e-01 > Transition dipole moment: 0 -> 34 2.553124e-02 4.963463e-02 1.454244e-02 5.767949e-02 6.489395e-02 1.261587e-01 3.696319e-02 1.466067e-01 > Transition dipole moment: 0 -> 35 6.201071e-02 9.023652e-03 -9.113549e-03 6.332307e-02 1.576155e-01 2.293584e-02 -2.316433e-02 1.609512e-01 > Transition dipole moment: 0 -> 36 9.583319e-03 -1.080674e-02 3.237720e-02 3.545291e-02 2.435837e-02 -2.746799e-02 8.229466e-02 9.011233e-02 > Transition dipole moment: 0 -> 37 -2.599489e-02 3.782631e-02 2.064354e-02 5.032613e-02 -6.607243e-02 9.614492e-02 5.247064e-02 1.279163e-01 > Transition dipole moment: 0 -> 38 2.001073e-02 -3.160362e-02 1.530196e-02 4.041495e-02 5.086222e-02 -8.032840e-02 3.889372e-02 1.027246e-01 > Transition dipole moment: 0 -> 39 9.148838e-02 -2.432401e-03 3.253475e-03 9.157852e-02 2.325403e-01 -6.182547e-03 8.269510e-03 2.327694e-01 > Transition dipole moment: 0 -> 40 -2.134816e-02 2.789061e-03 2.197164e-02 3.076159e-02 -5.426161e-02 7.089087e-03 5.584634e-02 7.818818e-02 > Transition dipole moment: 0 -> 41 8.290023e-02 -2.037970e-02 -2.913205e-03 8.541819e-02 2.107114e-01 -5.180003e-02 -7.404631e-03 2.171114e-01 > Transition dipole moment: 0 -> 42 2.088017e-01 -1.936621e-02 -2.087630e-03 2.097083e-01 5.307211e-01 -4.922400e-02 -5.306227e-03 5.330254e-01 > Transition dipole moment: 0 -> 43 -4.301934e-02 2.880954e-03 9.581014e-04 4.312634e-02 -1.093443e-01 7.322656e-03 2.435251e-03 1.096162e-01 > Transition dipole moment: 0 -> 44 -1.340193e-03 2.932262e-03 7.267611e-02 7.274759e-02 -3.406432e-03 7.453067e-03 1.847243e-01 1.849060e-01 > Transition dipole moment: 0 -> 45 -9.399414e-03 8.720891e-02 3.497781e-03 8.778370e-02 -2.389093e-02 2.216630e-01 8.890475e-03 2.231240e-01 > Transition dipole moment: 0 -> 46 2.601887e-01 -2.954864e-03 1.732603e-03 2.602112e-01 6.613338e-01 -7.510516e-03 4.403839e-03 6.613912e-01 > Transition dipole moment: 0 -> 47 -5.440531e-02 -4.674246e-03 1.810128e-03 5.463573e-02 -1.382845e-01 -1.188075e-02 4.600888e-03 1.388702e-01 > Transition dipole moment: 0 -> 48 7.071528e-03 -1.442090e-03 -3.305404e-02 3.383276e-02 1.797403e-02 -3.665427e-03 -8.401500e-02 8.599431e-02 > Transition dipole moment: 0 -> 49 1.547237e-02 -3.370221e-02 2.055213e-03 3.714104e-02 3.932686e-02 -8.566248e-02 5.223831e-03 9.440313e-02 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 2.431337e-01 6.616057e+00 > Core repulsion: 2.643511e+01 7.193417e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): 1.249461e+01 3.399984e+02 > Total: 1.273775e+01 3.466145e+02 > Error: 8.905134e-03 2.423230e-01 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.836751e-03 3.770098e-02 -5.752323e-05 -1.501144e-03 1.995050e-02 -3.043998e-05 > Atom coordinates: 1 C 2.825929e+00 -2.843426e-02 3.778313e-03 1.495417e+00 -1.504676e-02 1.999397e-03 > Atom coordinates: 2 H -6.777174e-01 1.997199e+00 1.978434e-03 -3.586326e-01 1.056872e+00 1.046942e-03 > Atom coordinates: 3 H -7.109184e-01 -9.970938e-01 -1.762375e+00 -3.762018e-01 -5.276393e-01 -9.326086e-01 > Atom coordinates: 4 H -7.149916e-01 -9.981064e-01 1.727991e+00 -3.783572e-01 -5.281751e-01 9.144134e-01 > Atom coordinates: 5 H 3.514505e+00 9.987579e-01 -1.729464e+00 1.859796e+00 5.285199e-01 -9.151929e-01 > Atom coordinates: 6 H 3.472600e+00 1.006463e+00 1.747300e+00 1.837621e+00 5.325975e-01 9.246315e-01 > Atom coordinates: 7 H 3.530375e+00 -1.998059e+00 -3.823113e-05 1.868194e+00 -1.057327e+00 -2.023104e-05 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008540e-03 9.965667e-04 7.459748e-01 2.121228e-03 5.273604e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.442678e-01 -4.693126e-03 -2.901605e-03 -1.202093e+01 -3.910486e-01 -2.417725e-01 > Atom momenta: 1 C 1.555145e-01 -4.511245e-03 -5.393281e-05 1.295804e+01 -3.758936e-01 -4.493880e-03 > Atom momenta: 2 H -6.927685e-02 1.264094e-01 3.782034e-04 -5.772402e+00 1.053289e+01 3.151330e-02 > Atom momenta: 3 H -6.503415e-02 -5.723482e-02 -1.011055e-01 -5.418885e+00 -4.769016e+00 -8.424485e+00 > Atom momenta: 4 H -6.707758e-02 -5.911574e-02 1.027345e-01 -5.589151e+00 -4.925742e+00 8.560216e+00 > Atom momenta: 5 H 6.332564e-02 6.828918e-02 -1.161658e-01 5.276526e+00 5.690106e+00 -9.679361e+00 > Atom momenta: 6 H 6.111908e-02 6.891028e-02 1.172759e-01 5.092667e+00 5.741858e+00 9.771863e+00 > Atom momenta: 7 H 6.569720e-02 -1.380539e-01 -1.617822e-04 5.474133e+00 -1.150316e+01 -1.348029e-02 ------------------------------------------- ---------- Test of MNDO/HF ---------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660119e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457507e-02 -9.145991e+00 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b3d6c9f18f] > ../src/molds(+0x2a302) [0x55b3d6c9f302] > ../src/molds(+0x1edc5) [0x55b3d6c93dc5] > ../src/molds(+0xf2e3f) [0x55b3d6d67e3f] > ../src/molds(+0xf3628) [0x55b3d6d68628] > ../src/molds(+0x29292) [0x55b3d6c9e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9fb5da4d0a] > ../src/molds(+0x2939a) [0x55b3d6c9e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660119e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457507e-02 -9.145991e+00 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558f949e918f] > ../src/molds(+0x2a302) [0x558f949e9302] > ../src/molds(+0x1edc5) [0x558f949dddc5] > ../src/molds(+0xf2e3f) [0x558f94ab1e3f] > ../src/molds(+0xf3628) [0x558f94ab2628] > ../src/molds(+0x29292) [0x558f949e8292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5949a85d0a] > ../src/molds(+0x2939a) [0x558f949e839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660119e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457507e-02 -9.145991e+00 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bc3f4bd18f] > ../src/molds(+0x2a302) [0x55bc3f4bd302] > ../src/molds(+0x1edc5) [0x55bc3f4b1dc5] > ../src/molds(+0xf2e3f) [0x55bc3f585e3f] > ../src/molds(+0xf3628) [0x55bc3f586628] > ../src/molds(+0x29292) [0x55bc3f4bc292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6fb7630d0a] > ../src/molds(+0x2939a) [0x55bc3f4bc39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d128e7218f] > ../src/molds(+0x2a302) [0x55d128e72302] > ../src/molds(+0x1edc5) [0x55d128e66dc5] > ../src/molds(+0xf2e3f) [0x55d128f3ae3f] > ../src/molds(+0xf3628) [0x55d128f3b628] > ../src/molds(+0x29292) [0x55d128e71292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9e74ca6d0a] > ../src/molds(+0x2939a) [0x55d128e7139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562ee2f3118f] > ../src/molds(+0x2a302) [0x562ee2f31302] > ../src/molds(+0x1edc5) [0x562ee2f25dc5] > ../src/molds(+0xf2e3f) [0x562ee2ff9e3f] > ../src/molds(+0xf3628) [0x562ee2ffa628] > ../src/molds(+0x29292) [0x562ee2f30292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f4ca3407d0a] > ../src/molds(+0x2939a) [0x562ee2f3039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5620aad8418f] > ../src/molds(+0x2a302) [0x5620aad84302] > ../src/molds(+0x1edc5) [0x5620aad78dc5] > ../src/molds(+0xf2e3f) [0x5620aae4ce3f] > ../src/molds(+0xf3628) [0x5620aae4d628] > ../src/molds(+0x29292) [0x5620aad83292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0bec55bd0a] > ../src/molds(+0x2939a) [0x5620aad8339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d5847d318f] > ../src/molds(+0x2a302) [0x55d5847d3302] > ../src/molds(+0x1edc5) [0x55d5847c7dc5] > ../src/molds(+0xf2e3f) [0x55d58489be3f] > ../src/molds(+0xf3628) [0x55d58489c628] > ../src/molds(+0x29292) [0x55d5847d2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f46db537d0a] > ../src/molds(+0x2939a) [0x55d5847d239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55daf2cee18f] > ../src/molds(+0x2a302) [0x55daf2cee302] > ../src/molds(+0x1edc5) [0x55daf2ce2dc5] > ../src/molds(+0xf2e3f) [0x55daf2db6e3f] > ../src/molds(+0xf3628) [0x55daf2db7628] > ../src/molds(+0x29292) [0x55daf2ced292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f52bd409d0a] > ../src/molds(+0x2939a) [0x55daf2ced39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b2cdf5618f] > ../src/molds(+0x2a302) [0x55b2cdf56302] > ../src/molds(+0x1edc5) [0x55b2cdf4adc5] > ../src/molds(+0xf2e3f) [0x55b2ce01ee3f] > ../src/molds(+0xf3628) [0x55b2ce01f628] > ../src/molds(+0x29292) [0x55b2cdf55292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f3dcea7cd0a] > ../src/molds(+0x2939a) [0x55b2cdf5539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x557238c3d18f] > ../src/molds(+0x2a302) [0x557238c3d302] > ../src/molds(+0x1edc5) [0x557238c31dc5] > ../src/molds(+0xf2e3f) [0x557238d05e3f] > ../src/molds(+0xf3628) [0x557238d06628] > ../src/molds(+0x29292) [0x557238c3c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb9ceb90d0a] > ../src/molds(+0x2939a) [0x557238c3c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562c09fe018f] > ../src/molds(+0x2a302) [0x562c09fe0302] > ../src/molds(+0x1edc5) [0x562c09fd4dc5] > ../src/molds(+0xf2e3f) [0x562c0a0a8e3f] > ../src/molds(+0xf3628) [0x562c0a0a9628] > ../src/molds(+0x29292) [0x562c09fdf292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f96fa6abd0a] > ../src/molds(+0x2939a) [0x562c09fdf39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561a6c60618f] > ../src/molds(+0x2a302) [0x561a6c606302] > ../src/molds(+0x1edc5) [0x561a6c5fadc5] > ../src/molds(+0xf2e3f) [0x561a6c6cee3f] > ../src/molds(+0xf3628) [0x561a6c6cf628] > ../src/molds(+0x29292) [0x561a6c605292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fbcdd564d0a] > ../src/molds(+0x2939a) [0x561a6c60539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558fc30bb18f] > ../src/molds(+0x2a302) [0x558fc30bb302] > ../src/molds(+0x1edc5) [0x558fc30afdc5] > ../src/molds(+0xf2e3f) [0x558fc3183e3f] > ../src/molds(+0xf3628) [0x558fc3184628] > ../src/molds(+0x29292) [0x558fc30ba292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb55c038d0a] > ../src/molds(+0x2939a) [0x558fc30ba39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562f06a3a18f] > ../src/molds(+0x2a302) [0x562f06a3a302] > ../src/molds(+0x1edc5) [0x562f06a2edc5] > ../src/molds(+0xf2e3f) [0x562f06b02e3f] > ../src/molds(+0xf3628) [0x562f06b03628] > ../src/molds(+0x29292) [0x562f06a39292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f14a2947d0a] > ../src/molds(+0x2939a) [0x562f06a3939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a0702cc18f] > ../src/molds(+0x2a302) [0x55a0702cc302] > ../src/molds(+0x1edc5) [0x55a0702c0dc5] > ../src/molds(+0xf2e3f) [0x55a070394e3f] > ../src/molds(+0xf3628) [0x55a070395628] > ../src/molds(+0x29292) [0x55a0702cb292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fbe4d353d0a] > ../src/molds(+0x2939a) [0x55a0702cb39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55ae58df418f] > ../src/molds(+0x2a302) [0x55ae58df4302] > ../src/molds(+0x1edc5) [0x55ae58de8dc5] > ../src/molds(+0xf2e3f) [0x55ae58ebce3f] > ../src/molds(+0xf3628) [0x55ae58ebd628] > ../src/molds(+0x29292) [0x55ae58df3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2a4b9d9d0a] > ../src/molds(+0x2939a) [0x55ae58df339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556b0a38018f] > ../src/molds(+0x2a302) [0x556b0a380302] > ../src/molds(+0x1edc5) [0x556b0a374dc5] > ../src/molds(+0xf2e3f) [0x556b0a448e3f] > ../src/molds(+0xf3628) [0x556b0a449628] > ../src/molds(+0x29292) [0x556b0a37f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f51b4020d0a] > ../src/molds(+0x2939a) [0x556b0a37f39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55eecc17118f] > ../src/molds(+0x2a302) [0x55eecc171302] > ../src/molds(+0x1edc5) [0x55eecc165dc5] > ../src/molds(+0xf2e3f) [0x55eecc239e3f] > ../src/molds(+0xf3628) [0x55eecc23a628] > ../src/molds(+0x29292) [0x55eecc170292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff5c79a9d0a] > ../src/molds(+0x2939a) [0x55eecc17039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of MNDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.255203e+01 -3.415609e+02 < Total: -1.255203e+01 -3.415609e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315627e+00 -3.580032e+01 < Energy of MO: 1 occ -9.012452e-01 -2.452433e+01 < Energy of MO: 2 occ -5.665094e-01 -1.541563e+01 < Energy of MO: 3 occ -5.600986e-01 -1.524118e+01 < Energy of MO: 4 occ -4.863004e-01 -1.323301e+01 < Energy of MO: 5 occ -4.692394e-01 -1.276875e+01 < Energy of MO: 6 occ -4.631590e-01 -1.260330e+01 < Energy of MO: 7 unocc 1.376582e-01 3.745900e+00 < Energy of MO: 8 unocc 1.425356e-01 3.878622e+00 < Energy of MO: 9 unocc 1.581576e-01 4.303720e+00 < Energy of MO: 10 unocc 1.722617e-01 4.687518e+00 < Energy of MO: 11 unocc 1.780231e-01 4.844293e+00 < Energy of MO: 12 unocc 2.129557e-01 5.794866e+00 < Energy of MO: 13 unocc 2.198770e-01 5.983206e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207377e+01 6.006626e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736950e-02 -1.717462e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.518105e-06 4.131007e-05 < Core repulsion: 2.207377e+01 6.006626e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415610e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 3.074803e-10 8.367031e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07 < Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03 < Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04 < Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01 < Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01 < Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01 < Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01 < Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02 < Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04 < Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04 < Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02 < Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03 < Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03 < Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04 < Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315619e+00 -3.580010e+01 < Energy of MO: 1 occ -9.012435e-01 -2.452428e+01 < Energy of MO: 2 occ -5.665028e-01 -1.541545e+01 < Energy of MO: 3 occ -5.600987e-01 -1.524118e+01 < Energy of MO: 4 occ -4.862995e-01 -1.323299e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631612e-01 -1.260336e+01 < Energy of MO: 7 unocc 1.376600e-01 3.745948e+00 < Energy of MO: 8 unocc 1.425323e-01 3.878531e+00 < Energy of MO: 9 unocc 1.581566e-01 4.303695e+00 < Energy of MO: 10 unocc 1.722634e-01 4.687562e+00 < Energy of MO: 11 unocc 1.780197e-01 4.844201e+00 < Energy of MO: 12 unocc 2.129530e-01 5.794793e+00 < Energy of MO: 13 unocc 2.198736e-01 5.983114e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207366e+01 6.006596e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737405e-02 -1.717747e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.067769e-06 1.651137e-04 < Core repulsion: 2.207366e+01 6.006596e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415611e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 1.227439e-09 3.340060e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06 < Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03 < Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04 < Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01 < Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01 < Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01 < Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01 < Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02 < Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03 < Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04 < Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02 < Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02 < Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03 < Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04 < Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315606e+00 -3.579974e+01 < Energy of MO: 1 occ -9.012407e-01 -2.452420e+01 < Energy of MO: 2 occ -5.664920e-01 -1.541515e+01 < Energy of MO: 3 occ -5.600991e-01 -1.524119e+01 < Energy of MO: 4 occ -4.862981e-01 -1.323295e+01 < Energy of MO: 5 occ -4.692330e-01 -1.276858e+01 < Energy of MO: 6 occ -4.631650e-01 -1.260346e+01 < Energy of MO: 7 unocc 1.376628e-01 3.746025e+00 < Energy of MO: 8 unocc 1.425265e-01 3.878375e+00 < Energy of MO: 9 unocc 1.581549e-01 4.303650e+00 < Energy of MO: 10 unocc 1.722659e-01 4.687632e+00 < Energy of MO: 11 unocc 1.780139e-01 4.844044e+00 < Energy of MO: 12 unocc 2.129484e-01 5.794667e+00 < Energy of MO: 13 unocc 2.198679e-01 5.982957e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207347e+01 6.006546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738162e-02 -1.718222e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.363520e-05 3.710356e-04 < Core repulsion: 2.207347e+01 6.006546e+02 < Electronic < (inc. core rep.): -1.255205e+01 -3.415613e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 2.730806e-09 7.430960e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06 < Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03 < Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04 < Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01 < Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01 < Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01 < Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01 < Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02 < Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03 < Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03 < Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02 < Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02 < Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03 < Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04 < Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315587e+00 -3.579924e+01 < Energy of MO: 1 occ -9.012369e-01 -2.452410e+01 < Energy of MO: 2 occ -5.664768e-01 -1.541474e+01 < Energy of MO: 3 occ -5.600996e-01 -1.524121e+01 < Energy of MO: 4 occ -4.862962e-01 -1.323290e+01 < Energy of MO: 5 occ -4.692276e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631702e-01 -1.260360e+01 < Energy of MO: 7 unocc 1.376667e-01 3.746131e+00 < Energy of MO: 8 unocc 1.425185e-01 3.878158e+00 < Energy of MO: 9 unocc 1.581526e-01 4.303585e+00 < Energy of MO: 10 unocc 1.722695e-01 4.687729e+00 < Energy of MO: 11 unocc 1.780058e-01 4.843824e+00 < Energy of MO: 12 unocc 2.129419e-01 5.794491e+00 < Energy of MO: 13 unocc 2.198598e-01 5.982737e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415616e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207322e+01 6.006477e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739219e-02 -1.718885e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.419743e-05 6.584509e-04 < Core repulsion: 2.207322e+01 6.006477e+02 < Electronic < (inc. core rep.): -1.255206e+01 -3.415616e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 4.810836e-09 1.309106e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06 < Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03 < Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04 < Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01 < Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01 < Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01 < Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01 < Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02 < Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03 < Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03 < Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02 < Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02 < Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03 < Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04 < Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315563e+00 -3.579859e+01 < Energy of MO: 1 occ -9.012320e-01 -2.452397e+01 < Energy of MO: 2 occ -5.664574e-01 -1.541421e+01 < Energy of MO: 3 occ -5.601002e-01 -1.524122e+01 < Energy of MO: 4 occ -4.862939e-01 -1.323284e+01 < Energy of MO: 5 occ -4.692206e-01 -1.276824e+01 < Energy of MO: 6 occ -4.631768e-01 -1.260378e+01 < Energy of MO: 7 unocc 1.376717e-01 3.746267e+00 < Energy of MO: 8 unocc 1.425082e-01 3.877877e+00 < Energy of MO: 9 unocc 1.581496e-01 4.303503e+00 < Energy of MO: 10 unocc 1.722741e-01 4.687854e+00 < Energy of MO: 11 unocc 1.779955e-01 4.843542e+00 < Energy of MO: 12 unocc 2.129337e-01 5.794266e+00 < Energy of MO: 13 unocc 2.198494e-01 5.982456e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415620e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207289e+01 6.006388e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740571e-02 -1.719734e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.772241e-05 1.026487e-03 < Core repulsion: 2.207289e+01 6.006388e+02 < Electronic < (inc. core rep.): -1.255207e+01 -3.415620e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 7.500400e-09 2.040979e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05 < Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03 < Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04 < Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01 < Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01 < Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01 < Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01 < Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02 < Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03 < Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03 < Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01 < Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02 < Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03 < Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04 < Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5649d7d1318f] > ../src/molds(+0x2a302) [0x5649d7d13302] > ../src/molds(+0x1edc5) [0x5649d7d07dc5] > ../src/molds(+0xdbbcd) [0x5649d7dc4bcd] > ../src/molds(+0xf305a) [0x5649d7ddc05a] > ../src/molds(+0xf3640) [0x5649d7ddc640] > ../src/molds(+0x29292) [0x5649d7d12292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fbea3597d0a] > ../src/molds(+0x2939a) [0x5649d7d1239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.255203e+01 -3.415609e+02 < Total: -1.255203e+01 -3.415609e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315627e+00 -3.580032e+01 < Energy of MO: 1 occ -9.012452e-01 -2.452433e+01 < Energy of MO: 2 occ -5.665094e-01 -1.541563e+01 < Energy of MO: 3 occ -5.600986e-01 -1.524118e+01 < Energy of MO: 4 occ -4.863004e-01 -1.323301e+01 < Energy of MO: 5 occ -4.692394e-01 -1.276875e+01 < Energy of MO: 6 occ -4.631590e-01 -1.260330e+01 < Energy of MO: 7 unocc 1.376582e-01 3.745900e+00 < Energy of MO: 8 unocc 1.425356e-01 3.878622e+00 < Energy of MO: 9 unocc 1.581576e-01 4.303720e+00 < Energy of MO: 10 unocc 1.722617e-01 4.687518e+00 < Energy of MO: 11 unocc 1.780231e-01 4.844293e+00 < Energy of MO: 12 unocc 2.129557e-01 5.794866e+00 < Energy of MO: 13 unocc 2.198770e-01 5.983206e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207377e+01 6.006626e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736950e-02 -1.717462e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.518105e-06 4.131007e-05 < Core repulsion: 2.207377e+01 6.006626e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415610e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 3.074803e-10 8.367031e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07 < Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03 < Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04 < Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01 < Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01 < Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01 < Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01 < Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02 < Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04 < Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04 < Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02 < Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03 < Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03 < Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04 < Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315619e+00 -3.580010e+01 < Energy of MO: 1 occ -9.012435e-01 -2.452428e+01 < Energy of MO: 2 occ -5.665028e-01 -1.541545e+01 < Energy of MO: 3 occ -5.600987e-01 -1.524118e+01 < Energy of MO: 4 occ -4.862995e-01 -1.323299e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631612e-01 -1.260336e+01 < Energy of MO: 7 unocc 1.376600e-01 3.745948e+00 < Energy of MO: 8 unocc 1.425323e-01 3.878531e+00 < Energy of MO: 9 unocc 1.581566e-01 4.303695e+00 < Energy of MO: 10 unocc 1.722634e-01 4.687562e+00 < Energy of MO: 11 unocc 1.780197e-01 4.844201e+00 < Energy of MO: 12 unocc 2.129530e-01 5.794793e+00 < Energy of MO: 13 unocc 2.198736e-01 5.983114e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207366e+01 6.006596e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737405e-02 -1.717747e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.067769e-06 1.651137e-04 < Core repulsion: 2.207366e+01 6.006596e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415611e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 1.227439e-09 3.340060e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06 < Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03 < Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04 < Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01 < Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01 < Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01 < Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01 < Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02 < Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03 < Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04 < Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02 < Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02 < Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03 < Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04 < Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315606e+00 -3.579974e+01 < Energy of MO: 1 occ -9.012407e-01 -2.452420e+01 < Energy of MO: 2 occ -5.664920e-01 -1.541515e+01 < Energy of MO: 3 occ -5.600991e-01 -1.524119e+01 < Energy of MO: 4 occ -4.862981e-01 -1.323295e+01 < Energy of MO: 5 occ -4.692330e-01 -1.276858e+01 < Energy of MO: 6 occ -4.631650e-01 -1.260346e+01 < Energy of MO: 7 unocc 1.376628e-01 3.746025e+00 < Energy of MO: 8 unocc 1.425265e-01 3.878375e+00 < Energy of MO: 9 unocc 1.581549e-01 4.303650e+00 < Energy of MO: 10 unocc 1.722659e-01 4.687632e+00 < Energy of MO: 11 unocc 1.780139e-01 4.844044e+00 < Energy of MO: 12 unocc 2.129484e-01 5.794667e+00 < Energy of MO: 13 unocc 2.198679e-01 5.982957e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207347e+01 6.006546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738162e-02 -1.718222e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.363520e-05 3.710356e-04 < Core repulsion: 2.207347e+01 6.006546e+02 < Electronic < (inc. core rep.): -1.255205e+01 -3.415613e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 2.730806e-09 7.430960e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06 < Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03 < Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04 < Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01 < Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01 < Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01 < Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01 < Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02 < Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03 < Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03 < Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02 < Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02 < Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03 < Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04 < Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315587e+00 -3.579924e+01 < Energy of MO: 1 occ -9.012369e-01 -2.452410e+01 < Energy of MO: 2 occ -5.664768e-01 -1.541474e+01 < Energy of MO: 3 occ -5.600996e-01 -1.524121e+01 < Energy of MO: 4 occ -4.862962e-01 -1.323290e+01 < Energy of MO: 5 occ -4.692276e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631702e-01 -1.260360e+01 < Energy of MO: 7 unocc 1.376667e-01 3.746131e+00 < Energy of MO: 8 unocc 1.425185e-01 3.878158e+00 < Energy of MO: 9 unocc 1.581526e-01 4.303585e+00 < Energy of MO: 10 unocc 1.722695e-01 4.687729e+00 < Energy of MO: 11 unocc 1.780058e-01 4.843824e+00 < Energy of MO: 12 unocc 2.129419e-01 5.794491e+00 < Energy of MO: 13 unocc 2.198598e-01 5.982737e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415616e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207322e+01 6.006477e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739219e-02 -1.718885e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.419743e-05 6.584509e-04 < Core repulsion: 2.207322e+01 6.006477e+02 < Electronic < (inc. core rep.): -1.255206e+01 -3.415616e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 4.810836e-09 1.309106e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06 < Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03 < Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04 < Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01 < Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01 < Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01 < Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01 < Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02 < Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03 < Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03 < Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02 < Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02 < Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03 < Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04 < Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315563e+00 -3.579859e+01 < Energy of MO: 1 occ -9.012320e-01 -2.452397e+01 < Energy of MO: 2 occ -5.664574e-01 -1.541421e+01 < Energy of MO: 3 occ -5.601002e-01 -1.524122e+01 < Energy of MO: 4 occ -4.862939e-01 -1.323284e+01 < Energy of MO: 5 occ -4.692206e-01 -1.276824e+01 < Energy of MO: 6 occ -4.631768e-01 -1.260378e+01 < Energy of MO: 7 unocc 1.376717e-01 3.746267e+00 < Energy of MO: 8 unocc 1.425082e-01 3.877877e+00 < Energy of MO: 9 unocc 1.581496e-01 4.303503e+00 < Energy of MO: 10 unocc 1.722741e-01 4.687854e+00 < Energy of MO: 11 unocc 1.779955e-01 4.843542e+00 < Energy of MO: 12 unocc 2.129337e-01 5.794266e+00 < Energy of MO: 13 unocc 2.198494e-01 5.982456e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415620e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207289e+01 6.006388e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740571e-02 -1.719734e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.772241e-05 1.026487e-03 < Core repulsion: 2.207289e+01 6.006388e+02 < Electronic < (inc. core rep.): -1.255207e+01 -3.415620e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 7.500400e-09 2.040979e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05 < Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03 < Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04 < Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01 < Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01 < Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01 < Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01 < Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02 < Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03 < Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03 < Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01 < Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02 < Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03 < Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04 < Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x555df252f18f] > ../src/molds(+0x2a302) [0x555df252f302] > ../src/molds(+0x1edc5) [0x555df2523dc5] > ../src/molds(+0xdbbcd) [0x555df25e0bcd] > ../src/molds(+0xf305a) [0x555df25f805a] > ../src/molds(+0xf3640) [0x555df25f8640] > ../src/molds(+0x29292) [0x555df252e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6158ab0d0a] > ../src/molds(+0x2939a) [0x555df252e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.255203e+01 -3.415609e+02 < Total: -1.255203e+01 -3.415609e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315627e+00 -3.580032e+01 < Energy of MO: 1 occ -9.012452e-01 -2.452433e+01 < Energy of MO: 2 occ -5.665094e-01 -1.541563e+01 < Energy of MO: 3 occ -5.600986e-01 -1.524118e+01 < Energy of MO: 4 occ -4.863004e-01 -1.323301e+01 < Energy of MO: 5 occ -4.692394e-01 -1.276875e+01 < Energy of MO: 6 occ -4.631590e-01 -1.260330e+01 < Energy of MO: 7 unocc 1.376582e-01 3.745900e+00 < Energy of MO: 8 unocc 1.425356e-01 3.878622e+00 < Energy of MO: 9 unocc 1.581576e-01 4.303720e+00 < Energy of MO: 10 unocc 1.722617e-01 4.687518e+00 < Energy of MO: 11 unocc 1.780231e-01 4.844293e+00 < Energy of MO: 12 unocc 2.129557e-01 5.794866e+00 < Energy of MO: 13 unocc 2.198770e-01 5.983206e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207377e+01 6.006626e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736950e-02 -1.717462e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.518105e-06 4.131007e-05 < Core repulsion: 2.207377e+01 6.006626e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415610e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 3.074803e-10 8.367031e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07 < Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03 < Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04 < Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01 < Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01 < Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01 < Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01 < Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02 < Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04 < Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04 < Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02 < Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03 < Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03 < Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04 < Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315619e+00 -3.580010e+01 < Energy of MO: 1 occ -9.012435e-01 -2.452428e+01 < Energy of MO: 2 occ -5.665028e-01 -1.541545e+01 < Energy of MO: 3 occ -5.600987e-01 -1.524118e+01 < Energy of MO: 4 occ -4.862995e-01 -1.323299e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631612e-01 -1.260336e+01 < Energy of MO: 7 unocc 1.376600e-01 3.745948e+00 < Energy of MO: 8 unocc 1.425323e-01 3.878531e+00 < Energy of MO: 9 unocc 1.581566e-01 4.303695e+00 < Energy of MO: 10 unocc 1.722634e-01 4.687562e+00 < Energy of MO: 11 unocc 1.780197e-01 4.844201e+00 < Energy of MO: 12 unocc 2.129530e-01 5.794793e+00 < Energy of MO: 13 unocc 2.198736e-01 5.983114e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207366e+01 6.006596e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737405e-02 -1.717747e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.067769e-06 1.651137e-04 < Core repulsion: 2.207366e+01 6.006596e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415611e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 1.227439e-09 3.340060e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06 < Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03 < Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04 < Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01 < Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01 < Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01 < Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01 < Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02 < Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03 < Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04 < Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02 < Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02 < Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03 < Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04 < Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315606e+00 -3.579974e+01 < Energy of MO: 1 occ -9.012407e-01 -2.452420e+01 < Energy of MO: 2 occ -5.664920e-01 -1.541515e+01 < Energy of MO: 3 occ -5.600991e-01 -1.524119e+01 < Energy of MO: 4 occ -4.862981e-01 -1.323295e+01 < Energy of MO: 5 occ -4.692330e-01 -1.276858e+01 < Energy of MO: 6 occ -4.631650e-01 -1.260346e+01 < Energy of MO: 7 unocc 1.376628e-01 3.746025e+00 < Energy of MO: 8 unocc 1.425265e-01 3.878375e+00 < Energy of MO: 9 unocc 1.581549e-01 4.303650e+00 < Energy of MO: 10 unocc 1.722659e-01 4.687632e+00 < Energy of MO: 11 unocc 1.780139e-01 4.844044e+00 < Energy of MO: 12 unocc 2.129484e-01 5.794667e+00 < Energy of MO: 13 unocc 2.198679e-01 5.982957e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207347e+01 6.006546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738162e-02 -1.718222e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.363520e-05 3.710356e-04 < Core repulsion: 2.207347e+01 6.006546e+02 < Electronic < (inc. core rep.): -1.255205e+01 -3.415613e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 2.730806e-09 7.430960e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06 < Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03 < Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04 < Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01 < Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01 < Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01 < Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01 < Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02 < Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03 < Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03 < Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02 < Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02 < Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03 < Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04 < Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315587e+00 -3.579924e+01 < Energy of MO: 1 occ -9.012369e-01 -2.452410e+01 < Energy of MO: 2 occ -5.664768e-01 -1.541474e+01 < Energy of MO: 3 occ -5.600996e-01 -1.524121e+01 < Energy of MO: 4 occ -4.862962e-01 -1.323290e+01 < Energy of MO: 5 occ -4.692276e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631702e-01 -1.260360e+01 < Energy of MO: 7 unocc 1.376667e-01 3.746131e+00 < Energy of MO: 8 unocc 1.425185e-01 3.878158e+00 < Energy of MO: 9 unocc 1.581526e-01 4.303585e+00 < Energy of MO: 10 unocc 1.722695e-01 4.687729e+00 < Energy of MO: 11 unocc 1.780058e-01 4.843824e+00 < Energy of MO: 12 unocc 2.129419e-01 5.794491e+00 < Energy of MO: 13 unocc 2.198598e-01 5.982737e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415616e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207322e+01 6.006477e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739219e-02 -1.718885e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.419743e-05 6.584509e-04 < Core repulsion: 2.207322e+01 6.006477e+02 < Electronic < (inc. core rep.): -1.255206e+01 -3.415616e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 4.810836e-09 1.309106e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06 < Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03 < Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04 < Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01 < Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01 < Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01 < Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01 < Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02 < Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03 < Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03 < Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02 < Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02 < Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03 < Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04 < Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315563e+00 -3.579859e+01 < Energy of MO: 1 occ -9.012320e-01 -2.452397e+01 < Energy of MO: 2 occ -5.664574e-01 -1.541421e+01 < Energy of MO: 3 occ -5.601002e-01 -1.524122e+01 < Energy of MO: 4 occ -4.862939e-01 -1.323284e+01 < Energy of MO: 5 occ -4.692206e-01 -1.276824e+01 < Energy of MO: 6 occ -4.631768e-01 -1.260378e+01 < Energy of MO: 7 unocc 1.376717e-01 3.746267e+00 < Energy of MO: 8 unocc 1.425082e-01 3.877877e+00 < Energy of MO: 9 unocc 1.581496e-01 4.303503e+00 < Energy of MO: 10 unocc 1.722741e-01 4.687854e+00 < Energy of MO: 11 unocc 1.779955e-01 4.843542e+00 < Energy of MO: 12 unocc 2.129337e-01 5.794266e+00 < Energy of MO: 13 unocc 2.198494e-01 5.982456e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415620e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207289e+01 6.006388e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740571e-02 -1.719734e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.772241e-05 1.026487e-03 < Core repulsion: 2.207289e+01 6.006388e+02 < Electronic < (inc. core rep.): -1.255207e+01 -3.415620e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 7.500400e-09 2.040979e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05 < Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03 < Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04 < Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01 < Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01 < Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01 < Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01 < Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02 < Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03 < Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03 < Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01 < Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02 < Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03 < Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04 < Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d4df1dc18f] > ../src/molds(+0x2a302) [0x55d4df1dc302] > ../src/molds(+0x1edc5) [0x55d4df1d0dc5] > ../src/molds(+0xdbbcd) [0x55d4df28dbcd] > ../src/molds(+0xf305a) [0x55d4df2a505a] > ../src/molds(+0xf3640) [0x55d4df2a5640] > ../src/molds(+0x29292) [0x55d4df1db292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fa75591ad0a] > ../src/molds(+0x2939a) [0x55d4df1db39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56221b3ec18f] > ../src/molds(+0x2a302) [0x56221b3ec302] > ../src/molds(+0x1edc5) [0x56221b3e0dc5] > ../src/molds(+0xdbbcd) [0x56221b49dbcd] > ../src/molds(+0xf305a) [0x56221b4b505a] > ../src/molds(+0xf3640) [0x56221b4b5640] > ../src/molds(+0x29292) [0x56221b3eb292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f398ee63d0a] > ../src/molds(+0x2939a) [0x56221b3eb39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5597637e218f] > ../src/molds(+0x2a302) [0x5597637e2302] > ../src/molds(+0x1edc5) [0x5597637d6dc5] > ../src/molds(+0xdbbcd) [0x559763893bcd] > ../src/molds(+0xf305a) [0x5597638ab05a] > ../src/molds(+0xf3640) [0x5597638ab640] > ../src/molds(+0x29292) [0x5597637e1292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f608fb7cd0a] > ../src/molds(+0x2939a) [0x5597637e139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d09218a18f] > ../src/molds(+0x2a302) [0x55d09218a302] > ../src/molds(+0x1edc5) [0x55d09217edc5] > ../src/molds(+0xdbbcd) [0x55d09223bbcd] > ../src/molds(+0xf305a) [0x55d09225305a] > ../src/molds(+0xf3640) [0x55d092253640] > ../src/molds(+0x29292) [0x55d092189292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f64f7133d0a] > ../src/molds(+0x2939a) [0x55d09218939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01 < Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 < Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 < Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 < Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668212e-07 7.260631e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03 < Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03 < Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02 < Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02 < Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02 < Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01 < Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02 < Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 < Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 < Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 < Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577037e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675371e-07 7.280113e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03 < Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03 < Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02 < Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02 < Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02 < Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01 < Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 < Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198960e-07 5.983723e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02 < Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03 < Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02 < Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02 < Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01 < Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970267e-07 8.082573e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02 < Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03 < Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02 < Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02 < Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01 < Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01 < Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01 < Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02 < Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467522e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892472e-07 7.870879e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 < Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03 < Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03 < Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 < Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01 < Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01 < Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a8b53ef18f] > ../src/molds(+0x2a302) [0x55a8b53ef302] > ../src/molds(+0x1edc5) [0x55a8b53e3dc5] > ../src/molds(+0xdbbcd) [0x55a8b54a0bcd] > ../src/molds(+0xf305a) [0x55a8b54b805a] > ../src/molds(+0xf3640) [0x55a8b54b8640] > ../src/molds(+0x29292) [0x55a8b53ee292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0b68a71d0a] > ../src/molds(+0x2939a) [0x55a8b53ee39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01 < Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 < Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 < Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 < Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668212e-07 7.260631e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03 < Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03 < Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02 < Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02 < Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02 < Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01 < Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02 < Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 < Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 < Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 < Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577037e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675371e-07 7.280113e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03 < Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03 < Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02 < Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02 < Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02 < Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01 < Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 < Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198960e-07 5.983723e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02 < Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03 < Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02 < Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02 < Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01 < Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970267e-07 8.082573e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02 < Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03 < Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02 < Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02 < Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01 < Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01 < Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01 < Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02 < Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467522e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892472e-07 7.870879e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 < Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03 < Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03 < Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 < Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01 < Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01 < Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d3db0aa18f] > ../src/molds(+0x2a302) [0x55d3db0aa302] > ../src/molds(+0x1edc5) [0x55d3db09edc5] > ../src/molds(+0xdbbcd) [0x55d3db15bbcd] > ../src/molds(+0xf305a) [0x55d3db17305a] > ../src/molds(+0xf3640) [0x55d3db173640] > ../src/molds(+0x29292) [0x55d3db0a9292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff8c1dbed0a] > ../src/molds(+0x2939a) [0x55d3db0a939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01 < Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 < Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 < Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 < Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668212e-07 7.260631e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03 < Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03 < Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02 < Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02 < Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02 < Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01 < Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02 < Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 < Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 < Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 < Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577037e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675371e-07 7.280113e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03 < Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03 < Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02 < Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02 < Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02 < Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01 < Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 < Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198960e-07 5.983723e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02 < Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03 < Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02 < Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02 < Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01 < Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970267e-07 8.082573e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02 < Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03 < Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02 < Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02 < Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01 < Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01 < Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01 < Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02 < Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467522e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892472e-07 7.870879e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 < Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03 < Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03 < Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 < Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01 < Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01 < Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558fb931e18f] > ../src/molds(+0x2a302) [0x558fb931e302] > ../src/molds(+0x1edc5) [0x558fb9312dc5] > ../src/molds(+0xdbbcd) [0x558fb93cfbcd] > ../src/molds(+0xf305a) [0x558fb93e705a] > ../src/molds(+0xf3640) [0x558fb93e7640] > ../src/molds(+0x29292) [0x558fb931d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f127dc19d0a] > ../src/molds(+0x2939a) [0x558fb931d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ---------- Test of AM1/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968725e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811845e-01 4.930320e+00 < Energy of MO: 7 unocc 2.032599e-01 5.531027e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568634e+00 2.059547e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f43767d18f] > ../src/molds(+0x2a302) [0x55f43767d302] > ../src/molds(+0x1edc5) [0x55f437671dc5] > ../src/molds(+0xf2e3f) [0x55f437745e3f] > ../src/molds(+0xf3628) [0x55f437746628] > ../src/molds(+0x29292) [0x55f43767c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f8c40610d0a] > ../src/molds(+0x2939a) [0x55f43767c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968725e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811845e-01 4.930320e+00 < Energy of MO: 7 unocc 2.032599e-01 5.531027e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568634e+00 2.059547e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56515033c18f] > ../src/molds(+0x2a302) [0x56515033c302] > ../src/molds(+0x1edc5) [0x565150330dc5] > ../src/molds(+0xf2e3f) [0x565150404e3f] > ../src/molds(+0xf3628) [0x565150405628] > ../src/molds(+0x29292) [0x56515033b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5bd3365d0a] > ../src/molds(+0x2939a) [0x56515033b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968725e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811845e-01 4.930320e+00 < Energy of MO: 7 unocc 2.032599e-01 5.531027e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568634e+00 2.059547e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563fcfa7c18f] > ../src/molds(+0x2a302) [0x563fcfa7c302] > ../src/molds(+0x1edc5) [0x563fcfa70dc5] > ../src/molds(+0xf2e3f) [0x563fcfb44e3f] > ../src/molds(+0xf3628) [0x563fcfb45628] > ../src/molds(+0x29292) [0x563fcfa7b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb870e8bd0a] > ../src/molds(+0x2939a) [0x563fcfa7b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f418c3218f] > ../src/molds(+0x2a302) [0x55f418c32302] > ../src/molds(+0x1edc5) [0x55f418c26dc5] > ../src/molds(+0xf2e3f) [0x55f418cfae3f] > ../src/molds(+0xf3628) [0x55f418cfb628] > ../src/molds(+0x29292) [0x55f418c31292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f455228ad0a] > ../src/molds(+0x2939a) [0x55f418c3139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a4ff67a18f] > ../src/molds(+0x2a302) [0x55a4ff67a302] > ../src/molds(+0x1edc5) [0x55a4ff66edc5] > ../src/molds(+0xf2e3f) [0x55a4ff742e3f] > ../src/molds(+0xf3628) [0x55a4ff743628] > ../src/molds(+0x29292) [0x55a4ff679292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1a43530d0a] > ../src/molds(+0x2939a) [0x55a4ff67939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558c337ed18f] > ../src/molds(+0x2a302) [0x558c337ed302] > ../src/molds(+0x1edc5) [0x558c337e1dc5] > ../src/molds(+0xf2e3f) [0x558c338b5e3f] > ../src/molds(+0xf3628) [0x558c338b6628] > ../src/molds(+0x29292) [0x558c337ec292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6b6f18fd0a] > ../src/molds(+0x2939a) [0x558c337ec39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7) < Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5) < Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6) < Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6) < Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4) < Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5) < Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7) < Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7) < Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7) < Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4) < Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5) < Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6) < Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01 < Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01 < Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01 < Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01 < Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01 < Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01 < Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01 < Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01 < Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01 < Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01 < Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01 < Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00 < Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01 < Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01 < Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01 < Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01 < Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01 < Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01 < Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01 < Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01 < Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01 < Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01 < Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00 < Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01 < Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01 < Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01 < Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01 < Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01 < Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01 < Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01 < Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01 < Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01 < Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01 < Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01 < Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562246db818f] > ../src/molds(+0x2a302) [0x562246db8302] > ../src/molds(+0x1edc5) [0x562246dacdc5] > ../src/molds(+0xf2e3f) [0x562246e80e3f] > ../src/molds(+0xf3628) [0x562246e81628] > ../src/molds(+0x29292) [0x562246db7292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fc2f6412d0a] > ../src/molds(+0x2939a) [0x562246db739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7) < Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5) < Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6) < Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6) < Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4) < Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5) < Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7) < Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7) < Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7) < Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4) < Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5) < Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6) < Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01 < Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01 < Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01 < Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01 < Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01 < Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01 < Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01 < Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01 < Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01 < Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01 < Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01 < Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00 < Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01 < Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01 < Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01 < Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01 < Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01 < Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01 < Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01 < Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01 < Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01 < Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01 < Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00 < Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01 < Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01 < Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01 < Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01 < Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01 < Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01 < Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01 < Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01 < Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01 < Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01 < Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01 < Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bc09e6d18f] > ../src/molds(+0x2a302) [0x55bc09e6d302] > ../src/molds(+0x1edc5) [0x55bc09e61dc5] > ../src/molds(+0xf2e3f) [0x55bc09f35e3f] > ../src/molds(+0xf3628) [0x55bc09f36628] > ../src/molds(+0x29292) [0x55bc09e6c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe9f5eb4d0a] > ../src/molds(+0x2939a) [0x55bc09e6c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7) < Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5) < Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6) < Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6) < Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4) < Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5) < Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7) < Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7) < Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7) < Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4) < Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5) < Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6) < Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01 < Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01 < Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01 < Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01 < Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01 < Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01 < Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01 < Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01 < Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01 < Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01 < Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01 < Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00 < Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01 < Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01 < Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01 < Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01 < Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01 < Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01 < Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01 < Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01 < Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01 < Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01 < Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00 < Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01 < Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01 < Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01 < Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01 < Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01 < Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01 < Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01 < Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01 < Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01 < Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01 < Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01 < Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a83c5fc18f] > ../src/molds(+0x2a302) [0x55a83c5fc302] > ../src/molds(+0x1edc5) [0x55a83c5f0dc5] > ../src/molds(+0xf2e3f) [0x55a83c6c4e3f] > ../src/molds(+0xf3628) [0x55a83c6c5628] > ../src/molds(+0x29292) [0x55a83c5fb292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f29e0b3ed0a] > ../src/molds(+0x2939a) [0x55a83c5fb39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5647bb3a618f] > ../src/molds(+0x2a302) [0x5647bb3a6302] > ../src/molds(+0x1edc5) [0x5647bb39adc5] > ../src/molds(+0xf2e3f) [0x5647bb46ee3f] > ../src/molds(+0xf3628) [0x5647bb46f628] > ../src/molds(+0x29292) [0x5647bb3a5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f41e8d8dd0a] > ../src/molds(+0x2939a) [0x5647bb3a539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55fc29f0618f] > ../src/molds(+0x2a302) [0x55fc29f06302] > ../src/molds(+0x1edc5) [0x55fc29efadc5] > ../src/molds(+0xf2e3f) [0x55fc29fcee3f] > ../src/molds(+0xf3628) [0x55fc29fcf628] > ../src/molds(+0x29292) [0x55fc29f05292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff39465cd0a] > ../src/molds(+0x2939a) [0x55fc29f0539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55ea4657f18f] > ../src/molds(+0x2a302) [0x55ea4657f302] > ../src/molds(+0x1edc5) [0x55ea46573dc5] > ../src/molds(+0xf2e3f) [0x55ea46647e3f] > ../src/molds(+0xf3628) [0x55ea46648628] > ../src/molds(+0x29292) [0x55ea4657e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1545383d0a] > ../src/molds(+0x2939a) [0x55ea4657e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556c1e6d318f] > ../src/molds(+0x2a302) [0x556c1e6d3302] > ../src/molds(+0x1edc5) [0x556c1e6c7dc5] > ../src/molds(+0xf2e3f) [0x556c1e79be3f] > ../src/molds(+0xf3628) [0x556c1e79c628] > ../src/molds(+0x29292) [0x556c1e6d2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff78da59d0a] > ../src/molds(+0x2939a) [0x556c1e6d239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x557d310e318f] > ../src/molds(+0x2a302) [0x557d310e3302] > ../src/molds(+0x1edc5) [0x557d310d7dc5] > ../src/molds(+0xf2e3f) [0x557d311abe3f] > ../src/molds(+0xf3628) [0x557d311ac628] > ../src/molds(+0x29292) [0x557d310e2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f8ff77dad0a] > ../src/molds(+0x2939a) [0x557d310e239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5556681fc18f] > ../src/molds(+0x2a302) [0x5556681fc302] > ../src/molds(+0x1edc5) [0x5556681f0dc5] > ../src/molds(+0xf2e3f) [0x5556682c4e3f] > ../src/molds(+0xf3628) [0x5556682c5628] > ../src/molds(+0x29292) [0x5556681fb292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fac7abd6d0a] > ../src/molds(+0x2939a) [0x5556681fb39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b4ebd7918f] > ../src/molds(+0x2a302) [0x55b4ebd79302] > ../src/molds(+0x1edc5) [0x55b4ebd6ddc5] > ../src/molds(+0xf2e3f) [0x55b4ebe41e3f] > ../src/molds(+0xf3628) [0x55b4ebe42628] > ../src/molds(+0x29292) [0x55b4ebd78292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f902f56fd0a] > ../src/molds(+0x2939a) [0x55b4ebd7839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5626a92de18f] > ../src/molds(+0x2a302) [0x5626a92de302] > ../src/molds(+0x1edc5) [0x5626a92d2dc5] > ../src/molds(+0xf2e3f) [0x5626a93a6e3f] > ../src/molds(+0xf3628) [0x5626a93a7628] > ../src/molds(+0x29292) [0x5626a92dd292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f28a9711d0a] > ../src/molds(+0x2939a) [0x5626a92dd39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5605ab6d018f] > ../src/molds(+0x2a302) [0x5605ab6d0302] > ../src/molds(+0x1edc5) [0x5605ab6c4dc5] > ../src/molds(+0xf2e3f) [0x5605ab798e3f] > ../src/molds(+0xf3628) [0x5605ab799628] > ../src/molds(+0x29292) [0x5605ab6cf292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe7d2a1ed0a] > ../src/molds(+0x2939a) [0x5605ab6cf39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of AM1/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193276e+01 5.968256e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193259e+01 5.968210e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193231e+01 5.968134e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193193e+01 5.968028e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 < Electronic < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193143e+01 5.967892e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 < Electronic < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b95343618f] > ../src/molds(+0x2a302) [0x55b953436302] > ../src/molds(+0x1edc5) [0x55b95342adc5] > ../src/molds(+0xdbbcd) [0x55b9534e7bcd] > ../src/molds(+0xf305a) [0x55b9534ff05a] > ../src/molds(+0xf3640) [0x55b9534ff640] > ../src/molds(+0x29292) [0x55b953435292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0f6ffb6d0a] > ../src/molds(+0x2939a) [0x55b95343539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193276e+01 5.968256e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193259e+01 5.968210e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193231e+01 5.968134e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193193e+01 5.968028e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 < Electronic < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193143e+01 5.967892e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 < Electronic < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55fce5d3c18f] > ../src/molds(+0x2a302) [0x55fce5d3c302] > ../src/molds(+0x1edc5) [0x55fce5d30dc5] > ../src/molds(+0xdbbcd) [0x55fce5dedbcd] > ../src/molds(+0xf305a) [0x55fce5e0505a] > ../src/molds(+0xf3640) [0x55fce5e05640] > ../src/molds(+0x29292) [0x55fce5d3b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f77c943bd0a] > ../src/molds(+0x2939a) [0x55fce5d3b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193276e+01 5.968256e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193259e+01 5.968210e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193231e+01 5.968134e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193193e+01 5.968028e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 < Electronic < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193143e+01 5.967892e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 < Electronic < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55629819218f] > ../src/molds(+0x2a302) [0x556298192302] > ../src/molds(+0x1edc5) [0x556298186dc5] > ../src/molds(+0xdbbcd) [0x556298243bcd] > ../src/molds(+0xf305a) [0x55629825b05a] > ../src/molds(+0xf3640) [0x55629825b640] > ../src/molds(+0x29292) [0x556298191292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f4fd5ab0d0a] > ../src/molds(+0x2939a) [0x55629819139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x555c77f7018f] > ../src/molds(+0x2a302) [0x555c77f70302] > ../src/molds(+0x1edc5) [0x555c77f64dc5] > ../src/molds(+0xdbbcd) [0x555c78021bcd] > ../src/molds(+0xf305a) [0x555c7803905a] > ../src/molds(+0xf3640) [0x555c78039640] > ../src/molds(+0x29292) [0x555c77f6f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f79b9335d0a] > ../src/molds(+0x2939a) [0x555c77f6f39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5591211a118f] > ../src/molds(+0x2a302) [0x5591211a1302] > ../src/molds(+0x1edc5) [0x559121195dc5] > ../src/molds(+0xdbbcd) [0x559121252bcd] > ../src/molds(+0xf305a) [0x55912126a05a] > ../src/molds(+0xf3640) [0x55912126a640] > ../src/molds(+0x29292) [0x5591211a0292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2838716d0a] > ../src/molds(+0x2939a) [0x5591211a039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55feaa35d18f] > ../src/molds(+0x2a302) [0x55feaa35d302] > ../src/molds(+0x1edc5) [0x55feaa351dc5] > ../src/molds(+0xdbbcd) [0x55feaa40ebcd] > ../src/molds(+0xf305a) [0x55feaa42605a] > ../src/molds(+0xf3640) [0x55feaa426640] > ../src/molds(+0x29292) [0x55feaa35c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f91ac7e5d0a] > ../src/molds(+0x2939a) [0x55feaa35c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d70ef7918f] > ../src/molds(+0x2a302) [0x55d70ef79302] > ../src/molds(+0x1edc5) [0x55d70ef6ddc5] > ../src/molds(+0xdbbcd) [0x55d70f02abcd] > ../src/molds(+0xf305a) [0x55d70f04205a] > ../src/molds(+0xf3640) [0x55d70f042640] > ../src/molds(+0x29292) [0x55d70ef78292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f704557dd0a] > ../src/molds(+0x2939a) [0x55d70ef7839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55aecd26818f] > ../src/molds(+0x2a302) [0x55aecd268302] > ../src/molds(+0x1edc5) [0x55aecd25cdc5] > ../src/molds(+0xdbbcd) [0x55aecd319bcd] > ../src/molds(+0xf305a) [0x55aecd33105a] > ../src/molds(+0xf3640) [0x55aecd331640] > ../src/molds(+0x29292) [0x55aecd267292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9bf7a02d0a] > ../src/molds(+0x2939a) [0x55aecd26739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f38f5ed18f] > ../src/molds(+0x2a302) [0x55f38f5ed302] > ../src/molds(+0x1edc5) [0x55f38f5e1dc5] > ../src/molds(+0xdbbcd) [0x55f38f69ebcd] > ../src/molds(+0xf305a) [0x55f38f6b605a] > ../src/molds(+0xf3640) [0x55f38f6b6640] > ../src/molds(+0x29292) [0x55f38f5ec292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fc5d0dd4d0a] > ../src/molds(+0x2939a) [0x55f38f5ec39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ---------- Test of PM3/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590547e+00 2.065510e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 < < ********** DONE: PM3-SCF ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556bbd7c218f] > ../src/molds(+0x2a302) [0x556bbd7c2302] > ../src/molds(+0x1edc5) [0x556bbd7b6dc5] > ../src/molds(+0xf2e3f) [0x556bbd88ae3f] > ../src/molds(+0xf3628) [0x556bbd88b628] > ../src/molds(+0x29292) [0x556bbd7c1292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1416a50d0a] > ../src/molds(+0x2939a) [0x556bbd7c139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590547e+00 2.065510e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 < < ********** DONE: PM3-SCF ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55aec523618f] > ../src/molds(+0x2a302) [0x55aec5236302] > ../src/molds(+0x1edc5) [0x55aec522adc5] > ../src/molds(+0xf2e3f) [0x55aec52fee3f] > ../src/molds(+0xf3628) [0x55aec52ff628] > ../src/molds(+0x29292) [0x55aec5235292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb71916ad0a] > ../src/molds(+0x2939a) [0x55aec523539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590547e+00 2.065510e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 < < ********** DONE: PM3-SCF ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b8b0ac818f] > ../src/molds(+0x2a302) [0x55b8b0ac8302] > ../src/molds(+0x1edc5) [0x55b8b0abcdc5] > ../src/molds(+0xf2e3f) [0x55b8b0b90e3f] > ../src/molds(+0xf3628) [0x55b8b0b91628] > ../src/molds(+0x29292) [0x55b8b0ac7292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd1c274ed0a] > ../src/molds(+0x2939a) [0x55b8b0ac739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563b898a718f] > ../src/molds(+0x2a302) [0x563b898a7302] > ../src/molds(+0x1edc5) [0x563b8989bdc5] > ../src/molds(+0xf2e3f) [0x563b8996fe3f] > ../src/molds(+0xf3628) [0x563b89970628] > ../src/molds(+0x29292) [0x563b898a6292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f481a9f7d0a] > ../src/molds(+0x2939a) [0x563b898a639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f47c48d18f] > ../src/molds(+0x2a302) [0x55f47c48d302] > ../src/molds(+0x1edc5) [0x55f47c481dc5] > ../src/molds(+0xf2e3f) [0x55f47c555e3f] > ../src/molds(+0xf3628) [0x55f47c556628] > ../src/molds(+0x29292) [0x55f47c48c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f326d30ed0a] > ../src/molds(+0x2939a) [0x55f47c48c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5644f32d618f] > ../src/molds(+0x2a302) [0x5644f32d6302] > ../src/molds(+0x1edc5) [0x5644f32cadc5] > ../src/molds(+0xf2e3f) [0x5644f339ee3f] > ../src/molds(+0xf3628) [0x5644f339f628] > ../src/molds(+0x29292) [0x5644f32d5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2aef3bed0a] > ../src/molds(+0x2939a) [0x5644f32d539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 < Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02 < Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02 < Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01 < Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02 < Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02 < < Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02 < Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01 < Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02 < Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02 < Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02 < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 > Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 > Mulliken charge: 3 4 H 1.000000e+00 9.999951e-01 > Mulliken charge: 3 5 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > > Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 > Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 > Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 > Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 > Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 > Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 < Unpaired electron population: 3 2 H 2.440941e-01 < Unpaired electron population: 3 3 H 3.361990e-01 < Unpaired electron population: 3 4 H 2.099696e-01 < Unpaired electron population: 3 5 H 3.263558e-01 < Unpaired electron population: 3 6 H 4.841367e-01 < Unpaired electron population: 3 7 H 2.469540e-01 < < Unpaired electron population: 20 0 C 7.356056e-01 < Unpaired electron population: 20 1 C 5.615854e-01 < Unpaired electron population: 20 2 H 2.741914e-01 < Unpaired electron population: 20 3 H 1.371743e-01 < Unpaired electron population: 20 4 H 1.535948e-01 < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 > Unpaired electron population: 3 0 C 1.465066e+00 > Unpaired electron population: 3 1 C 8.882779e-01 > Unpaired electron population: 3 2 H 2.737197e-10 > Unpaired electron population: 3 3 H 7.849384e-06 > Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > > Unpaired electron population: 20 0 C 1.271043e+00 > Unpaired electron population: 20 1 C 5.571204e-01 > Unpaired electron population: 20 2 H 1.844414e-01 > Unpaired electron population: 20 3 H 1.863855e-01 > Unpaired electron population: 20 4 H 2.808423e-01 > Unpaired electron population: 20 5 H 1.846561e-04 > Unpaired electron population: 20 6 H 3.413860e-05 > Unpaired electron population: 20 7 H 1.856198e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 < Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02 < Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02 < Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01 < Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02 < Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02 < < Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02 < Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01 < Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02 < Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02 < Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02 < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 > Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 > Mulliken charge: 3 4 H 1.000000e+00 9.999951e-01 > Mulliken charge: 3 5 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > > Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 > Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 > Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 > Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 > Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 > Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 < Unpaired electron population: 3 2 H 2.440941e-01 < Unpaired electron population: 3 3 H 3.361990e-01 < Unpaired electron population: 3 4 H 2.099696e-01 < Unpaired electron population: 3 5 H 3.263558e-01 < Unpaired electron population: 3 6 H 4.841367e-01 < Unpaired electron population: 3 7 H 2.469540e-01 < < Unpaired electron population: 20 0 C 7.356056e-01 < Unpaired electron population: 20 1 C 5.615854e-01 < Unpaired electron population: 20 2 H 2.741914e-01 < Unpaired electron population: 20 3 H 1.371743e-01 < Unpaired electron population: 20 4 H 1.535948e-01 < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 > Unpaired electron population: 3 0 C 1.465066e+00 > Unpaired electron population: 3 1 C 8.882779e-01 > Unpaired electron population: 3 2 H 2.737197e-10 > Unpaired electron population: 3 3 H 7.849384e-06 > Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > > Unpaired electron population: 20 0 C 1.271043e+00 > Unpaired electron population: 20 1 C 5.571204e-01 > Unpaired electron population: 20 2 H 1.844414e-01 > Unpaired electron population: 20 3 H 1.863855e-01 > Unpaired electron population: 20 4 H 2.808423e-01 > Unpaired electron population: 20 5 H 1.846561e-04 > Unpaired electron population: 20 6 H 3.413860e-05 > Unpaired electron population: 20 7 H 1.856198e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 < Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02 < Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02 < Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01 < Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02 < Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02 < < Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02 < Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01 < Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02 < Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02 < Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02 < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 > Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 > Mulliken charge: 3 4 H 1.000000e+00 9.999951e-01 > Mulliken charge: 3 5 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > > Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 > Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 > Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 > Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 > Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 > Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 < Unpaired electron population: 3 2 H 2.440941e-01 < Unpaired electron population: 3 3 H 3.361990e-01 < Unpaired electron population: 3 4 H 2.099696e-01 < Unpaired electron population: 3 5 H 3.263558e-01 < Unpaired electron population: 3 6 H 4.841367e-01 < Unpaired electron population: 3 7 H 2.469540e-01 < < Unpaired electron population: 20 0 C 7.356056e-01 < Unpaired electron population: 20 1 C 5.615854e-01 < Unpaired electron population: 20 2 H 2.741914e-01 < Unpaired electron population: 20 3 H 1.371743e-01 < Unpaired electron population: 20 4 H 1.535948e-01 < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 > Unpaired electron population: 3 0 C 1.465066e+00 > Unpaired electron population: 3 1 C 8.882779e-01 > Unpaired electron population: 3 2 H 2.737197e-10 > Unpaired electron population: 3 3 H 7.849384e-06 > Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > > Unpaired electron population: 20 0 C 1.271043e+00 > Unpaired electron population: 20 1 C 5.571204e-01 > Unpaired electron population: 20 2 H 1.844414e-01 > Unpaired electron population: 20 3 H 1.863855e-01 > Unpaired electron population: 20 4 H 2.808423e-01 > Unpaired electron population: 20 5 H 1.846561e-04 > Unpaired electron population: 20 6 H 3.413860e-05 > Unpaired electron population: 20 7 H 1.856198e-07 --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for PM3-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55ab2fdc818f] > ../src/molds(+0x2a302) [0x55ab2fdc8302] > ../src/molds(+0x1edc5) [0x55ab2fdbcdc5] > ../src/molds(+0xf2e3f) [0x55ab2fe90e3f] > ../src/molds(+0xf3628) [0x55ab2fe91628] > ../src/molds(+0x29292) [0x55ab2fdc7292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f73f1623d0a] > ../src/molds(+0x2939a) [0x55ab2fdc739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for PM3-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55e1f66ad18f] > ../src/molds(+0x2a302) [0x55e1f66ad302] > ../src/molds(+0x1edc5) [0x55e1f66a1dc5] > ../src/molds(+0xf2e3f) [0x55e1f6775e3f] > ../src/molds(+0xf3628) [0x55e1f6776628] > ../src/molds(+0x29292) [0x55e1f66ac292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fdc35a06d0a] > ../src/molds(+0x2939a) [0x55e1f66ac39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for PM3-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558654d8918f] > ../src/molds(+0x2a302) [0x558654d89302] > ../src/molds(+0x1edc5) [0x558654d7ddc5] > ../src/molds(+0xf2e3f) [0x558654e51e3f] > ../src/molds(+0xf3628) [0x558654e52628] > ../src/molds(+0x29292) [0x558654d88292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2688bfed0a] > ../src/molds(+0x2939a) [0x558654d8839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 ------------------------------------------------ ---------- Test of PM3/HF-Force -------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 > Total: 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.212596e+01 -3.299668e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > (inc. core rep.): 4.140428e+00 1.126677e+02 > Total: 4.142502e+00 1.127241e+02 > Error: 1.526184e-03 4.152990e-02 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -4.535988e-06 3.779801e-02 -1.727171e-07 -2.400342e-06 2.000184e-02 -9.139793e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699632e-07 1.860143e+00 -1.040453e+00 -1.957761e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -1.150915e-03 8.862081e-04 -4.373558e-05 -9.589848e-02 7.384213e-02 -3.644210e-03 > Atom momenta: 1 C 7.007838e-03 -3.565681e-04 -3.780632e-06 5.839189e-01 -2.971057e-02 -3.150162e-04 > Atom momenta: 2 H -7.377567e-03 9.139872e-03 -4.464324e-05 -6.147261e-01 7.615678e-01 -3.719839e-03 > Atom momenta: 3 H -7.585053e-03 -4.820937e-03 -7.103879e-03 -6.320146e-01 -4.016982e-01 -5.919214e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114985e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895917e-06 4.810094e-01 -1.185302e+00 -6.579169e-04 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299669e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 8.285730e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.212596e+01 -3.299669e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > (inc. core rep.): 4.129625e+00 1.123737e+02 > Total: 4.137911e+00 1.125992e+02 > Error: 6.117656e-03 1.664712e-01 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -1.811145e-05 3.780847e-02 -6.882477e-07 -9.584165e-06 2.000738e-02 -3.642050e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481164e-06 1.860573e+00 -1.041512e+00 -7.837984e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -2.293540e-03 1.773775e-03 -8.689050e-05 -1.911062e-01 1.477974e-01 -7.240037e-03 > Atom momenta: 1 C 1.401236e-02 -7.136528e-04 -7.559885e-06 1.167561e+00 -5.946418e-02 -6.299175e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925173e-05 -1.229006e+00 1.521791e+00 -7.436783e-03 > Atom momenta: 3 H -1.516546e-02 -9.634891e-03 -1.419647e-02 -1.263642e+00 -8.028146e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316131e-01 1.184710e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582658e-05 9.614301e-01 -2.369326e+00 -1.318729e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040632e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.212597e+01 -3.299671e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > (inc. core rep.): 4.111603e+00 1.118833e+02 > Total: 4.130212e+00 1.123897e+02 > Error: 1.381667e-02 3.759738e-01 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -4.062843e-05 3.782592e-02 -1.540075e-06 -2.149964e-05 2.001662e-02 -8.149726e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900326e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338810e-06 1.861289e+00 -1.043276e+00 -1.766822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -3.419494e-03 2.664053e-03 -1.289795e-04 -2.849248e-01 2.219787e-01 -1.074705e-02 > Atom momenta: 1 C 2.101009e-02 -1.071773e-03 -1.133443e-05 1.750639e+00 -8.930411e-02 -9.444266e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337285e-04 -1.842395e+00 2.279333e+00 -1.114275e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383428e-05 1.440676e+00 -3.550806e+00 -1.985960e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064334e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.299554e-02 8.978614e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): 4.086340e+00 1.111959e+02 > Total: 4.119335e+00 1.120937e+02 > Error: 2.469304e-02 6.719372e-01 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -7.192253e-05 3.785039e-02 -2.717942e-06 -3.805976e-05 2.002956e-02 -1.438273e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822937e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952144e-06 1.862289e+00 -1.045742e+00 -3.149739e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -4.520223e-03 3.558356e-03 -1.696417e-04 -3.766416e-01 2.964954e-01 -1.413517e-02 > Atom momenta: 1 C 2.799727e-02 -1.431430e-03 -1.509458e-05 2.332836e+00 -1.192720e-01 -1.257736e-03 > Atom momenta: 2 H -2.945683e-02 3.639869e-02 -1.778888e-04 -2.454451e+00 3.032873e+00 -1.482235e-02 > Atom momenta: 3 H -3.029372e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601004e+00 -2.358303e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674863e-02 -3.197318e-05 1.918169e+00 -4.728505e+00 -2.664123e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625734e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090916e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198706e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.138456e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): 4.053807e+00 1.103106e+02 > Total: 4.105192e+00 1.117088e+02 > Error: 3.883652e-02 1.056804e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -1.117612e-04 3.788192e-02 -4.209653e-06 -5.914148e-05 2.004625e-02 -2.227652e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723742e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336534e-06 1.863574e+00 -1.048909e+00 -4.940681e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -5.586920e-03 4.457922e-03 -2.085952e-04 -4.655227e-01 3.714505e-01 -1.738092e-02 > Atom momenta: 1 C 3.496969e-02 -1.793083e-03 -1.883885e-05 2.913803e+00 -1.494063e-01 -1.569723e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215032e-04 -3.064736e+00 3.781116e+00 -1.845646e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529467e-02 -3.152321e+00 -1.996951e+00 -2.940882e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030200e-05 2.393338e+00 -5.901225e+00 -3.358111e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 > Total: 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.212596e+01 -3.299668e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > (inc. core rep.): 4.140428e+00 1.126677e+02 > Total: 4.142502e+00 1.127241e+02 > Error: 1.526184e-03 4.152990e-02 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -4.535988e-06 3.779801e-02 -1.727171e-07 -2.400342e-06 2.000184e-02 -9.139793e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699632e-07 1.860143e+00 -1.040453e+00 -1.957761e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -1.150915e-03 8.862081e-04 -4.373558e-05 -9.589848e-02 7.384213e-02 -3.644210e-03 > Atom momenta: 1 C 7.007838e-03 -3.565681e-04 -3.780632e-06 5.839189e-01 -2.971057e-02 -3.150162e-04 > Atom momenta: 2 H -7.377567e-03 9.139872e-03 -4.464324e-05 -6.147261e-01 7.615678e-01 -3.719839e-03 > Atom momenta: 3 H -7.585053e-03 -4.820937e-03 -7.103879e-03 -6.320146e-01 -4.016982e-01 -5.919214e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114985e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895917e-06 4.810094e-01 -1.185302e+00 -6.579169e-04 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299669e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 8.285730e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.212596e+01 -3.299669e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > (inc. core rep.): 4.129625e+00 1.123737e+02 > Total: 4.137911e+00 1.125992e+02 > Error: 6.117656e-03 1.664712e-01 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -1.811145e-05 3.780847e-02 -6.882477e-07 -9.584165e-06 2.000738e-02 -3.642050e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481164e-06 1.860573e+00 -1.041512e+00 -7.837984e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -2.293540e-03 1.773775e-03 -8.689050e-05 -1.911062e-01 1.477974e-01 -7.240037e-03 > Atom momenta: 1 C 1.401236e-02 -7.136528e-04 -7.559885e-06 1.167561e+00 -5.946418e-02 -6.299175e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925173e-05 -1.229006e+00 1.521791e+00 -7.436783e-03 > Atom momenta: 3 H -1.516546e-02 -9.634891e-03 -1.419647e-02 -1.263642e+00 -8.028146e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316131e-01 1.184710e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582658e-05 9.614301e-01 -2.369326e+00 -1.318729e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040632e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.212597e+01 -3.299671e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > (inc. core rep.): 4.111603e+00 1.118833e+02 > Total: 4.130212e+00 1.123897e+02 > Error: 1.381667e-02 3.759738e-01 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -4.062843e-05 3.782592e-02 -1.540075e-06 -2.149964e-05 2.001662e-02 -8.149726e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900326e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338810e-06 1.861289e+00 -1.043276e+00 -1.766822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -3.419494e-03 2.664053e-03 -1.289795e-04 -2.849248e-01 2.219787e-01 -1.074705e-02 > Atom momenta: 1 C 2.101009e-02 -1.071773e-03 -1.133443e-05 1.750639e+00 -8.930411e-02 -9.444266e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337285e-04 -1.842395e+00 2.279333e+00 -1.114275e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383428e-05 1.440676e+00 -3.550806e+00 -1.985960e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064334e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.299554e-02 8.978614e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): 4.086340e+00 1.111959e+02 > Total: 4.119335e+00 1.120937e+02 > Error: 2.469304e-02 6.719372e-01 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -7.192253e-05 3.785039e-02 -2.717942e-06 -3.805976e-05 2.002956e-02 -1.438273e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822937e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952144e-06 1.862289e+00 -1.045742e+00 -3.149739e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -4.520223e-03 3.558356e-03 -1.696417e-04 -3.766416e-01 2.964954e-01 -1.413517e-02 > Atom momenta: 1 C 2.799727e-02 -1.431430e-03 -1.509458e-05 2.332836e+00 -1.192720e-01 -1.257736e-03 > Atom momenta: 2 H -2.945683e-02 3.639869e-02 -1.778888e-04 -2.454451e+00 3.032873e+00 -1.482235e-02 > Atom momenta: 3 H -3.029372e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601004e+00 -2.358303e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674863e-02 -3.197318e-05 1.918169e+00 -4.728505e+00 -2.664123e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625734e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090916e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198706e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.138456e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): 4.053807e+00 1.103106e+02 > Total: 4.105192e+00 1.117088e+02 > Error: 3.883652e-02 1.056804e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -1.117612e-04 3.788192e-02 -4.209653e-06 -5.914148e-05 2.004625e-02 -2.227652e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723742e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336534e-06 1.863574e+00 -1.048909e+00 -4.940681e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -5.586920e-03 4.457922e-03 -2.085952e-04 -4.655227e-01 3.714505e-01 -1.738092e-02 > Atom momenta: 1 C 3.496969e-02 -1.793083e-03 -1.883885e-05 2.913803e+00 -1.494063e-01 -1.569723e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215032e-04 -3.064736e+00 3.781116e+00 -1.845646e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529467e-02 -3.152321e+00 -1.996951e+00 -2.940882e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030200e-05 2.393338e+00 -5.901225e+00 -3.358111e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 > Total: 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.212596e+01 -3.299668e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > (inc. core rep.): 4.140428e+00 1.126677e+02 > Total: 4.142502e+00 1.127241e+02 > Error: 1.526184e-03 4.152990e-02 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -4.535988e-06 3.779801e-02 -1.727171e-07 -2.400342e-06 2.000184e-02 -9.139793e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699632e-07 1.860143e+00 -1.040453e+00 -1.957761e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -1.150915e-03 8.862081e-04 -4.373558e-05 -9.589848e-02 7.384213e-02 -3.644210e-03 > Atom momenta: 1 C 7.007838e-03 -3.565681e-04 -3.780632e-06 5.839189e-01 -2.971057e-02 -3.150162e-04 > Atom momenta: 2 H -7.377567e-03 9.139872e-03 -4.464324e-05 -6.147261e-01 7.615678e-01 -3.719839e-03 > Atom momenta: 3 H -7.585053e-03 -4.820937e-03 -7.103879e-03 -6.320146e-01 -4.016982e-01 -5.919214e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114985e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895917e-06 4.810094e-01 -1.185302e+00 -6.579169e-04 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299669e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 8.285730e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.212596e+01 -3.299669e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > (inc. core rep.): 4.129625e+00 1.123737e+02 > Total: 4.137911e+00 1.125992e+02 > Error: 6.117656e-03 1.664712e-01 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -1.811145e-05 3.780847e-02 -6.882477e-07 -9.584165e-06 2.000738e-02 -3.642050e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481164e-06 1.860573e+00 -1.041512e+00 -7.837984e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -2.293540e-03 1.773775e-03 -8.689050e-05 -1.911062e-01 1.477974e-01 -7.240037e-03 > Atom momenta: 1 C 1.401236e-02 -7.136528e-04 -7.559885e-06 1.167561e+00 -5.946418e-02 -6.299175e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925173e-05 -1.229006e+00 1.521791e+00 -7.436783e-03 > Atom momenta: 3 H -1.516546e-02 -9.634891e-03 -1.419647e-02 -1.263642e+00 -8.028146e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316131e-01 1.184710e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582658e-05 9.614301e-01 -2.369326e+00 -1.318729e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040632e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.212597e+01 -3.299671e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > (inc. core rep.): 4.111603e+00 1.118833e+02 > Total: 4.130212e+00 1.123897e+02 > Error: 1.381667e-02 3.759738e-01 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -4.062843e-05 3.782592e-02 -1.540075e-06 -2.149964e-05 2.001662e-02 -8.149726e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900326e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338810e-06 1.861289e+00 -1.043276e+00 -1.766822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -3.419494e-03 2.664053e-03 -1.289795e-04 -2.849248e-01 2.219787e-01 -1.074705e-02 > Atom momenta: 1 C 2.101009e-02 -1.071773e-03 -1.133443e-05 1.750639e+00 -8.930411e-02 -9.444266e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337285e-04 -1.842395e+00 2.279333e+00 -1.114275e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383428e-05 1.440676e+00 -3.550806e+00 -1.985960e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064334e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.299554e-02 8.978614e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): 4.086340e+00 1.111959e+02 > Total: 4.119335e+00 1.120937e+02 > Error: 2.469304e-02 6.719372e-01 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -7.192253e-05 3.785039e-02 -2.717942e-06 -3.805976e-05 2.002956e-02 -1.438273e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822937e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952144e-06 1.862289e+00 -1.045742e+00 -3.149739e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -4.520223e-03 3.558356e-03 -1.696417e-04 -3.766416e-01 2.964954e-01 -1.413517e-02 > Atom momenta: 1 C 2.799727e-02 -1.431430e-03 -1.509458e-05 2.332836e+00 -1.192720e-01 -1.257736e-03 > Atom momenta: 2 H -2.945683e-02 3.639869e-02 -1.778888e-04 -2.454451e+00 3.032873e+00 -1.482235e-02 > Atom momenta: 3 H -3.029372e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601004e+00 -2.358303e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674863e-02 -3.197318e-05 1.918169e+00 -4.728505e+00 -2.664123e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625734e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090916e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198706e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.138456e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): 4.053807e+00 1.103106e+02 > Total: 4.105192e+00 1.117088e+02 > Error: 3.883652e-02 1.056804e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -1.117612e-04 3.788192e-02 -4.209653e-06 -5.914148e-05 2.004625e-02 -2.227652e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723742e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336534e-06 1.863574e+00 -1.048909e+00 -4.940681e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -5.586920e-03 4.457922e-03 -2.085952e-04 -4.655227e-01 3.714505e-01 -1.738092e-02 > Atom momenta: 1 C 3.496969e-02 -1.793083e-03 -1.883885e-05 2.913803e+00 -1.494063e-01 -1.569723e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215032e-04 -3.064736e+00 3.781116e+00 -1.845646e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529467e-02 -3.152321e+00 -1.996951e+00 -2.940882e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030200e-05 2.393338e+00 -5.901225e+00 -3.358111e-03 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) > Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) > Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) > Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) > Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) > Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) > Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) > Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) > Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) > Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) > Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) > Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) > Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) > Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) > Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) > Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) > Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) > Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) > Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) > Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) > Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) > Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) > Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) > Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) > Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) > Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) > Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) > Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) > Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) > Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) > Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) > Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) > Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) > Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) > Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) > Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) > Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) > Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) > Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) > Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) > Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) > Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) > Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) > Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) > Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) > Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 > Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 > Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 > Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 > Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 > Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 > Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 > Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 > Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 > Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 > Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 > Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 > Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 > Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 > Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 > Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 > Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 > Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 > Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 > Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 > Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 > Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 > Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 > Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 > Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 > Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 > Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 > Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 > Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 > Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 > Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 > Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 > Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 > Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 > Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 > Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 > Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 > Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 > Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 > Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 > Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 > Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 > Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 > Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 > Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 > Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 > Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 > Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 > Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 > Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 > Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 > Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 > Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 > Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 > Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 > Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 > Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 > Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 > Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 > Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 > Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 > Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 > Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 > Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 > Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 > Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 > Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 > Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 > Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 > Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 > Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 > Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 > Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 > Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 > Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 > Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 > Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 > Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 > Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 > Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 > Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 > Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 > Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 > Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 > Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 > Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 > Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 > Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 > Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 > Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 > Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 > Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 > Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 > Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 > Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 > Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 > Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 > Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 > Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 > Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 > Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 > Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 > Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 > Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 > Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 > Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 > Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 > Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 > Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 > Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 > Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 > Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 > Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 > Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 > Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 > Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 > Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 > Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 > Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 > Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 > Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 > Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 > Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 > Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 > Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 > Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 > Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 > Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 > Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 > Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 > Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 > Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 > Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 > Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 > Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 > Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) > Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) > Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) > Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) > Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) > Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) > Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) > Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) > Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) > Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) > Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) > Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) > Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) > Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) > Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) > Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) > Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) > Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) > Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) > Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) > Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) > Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) > Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) > Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) > Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) > Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) > Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) > Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) > Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) > Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) > Excitation energies: 46 1.044378e+00 2.841920e+01 9.849805e-01 (0 -> 10) > Excitation energies: 47 1.381684e+00 3.759784e+01 9.849846e-01 (0 -> 11) > Excitation energies: 48 1.426962e+00 3.882991e+01 9.786820e-01 (0 -> 12) > Excitation energies: 49 1.445435e+00 3.933261e+01 9.771375e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 > Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 > Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 > Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 > Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 > Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 > Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 > Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 > Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 > Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 > Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 > Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 > Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 > Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 > Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 > Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 > Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 > Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 > Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 > Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 > Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 > Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 > Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 > Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 > Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 > Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 > Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 > Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 > Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 > Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 > Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 > Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 > Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 > Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 > Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 > Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 > Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 > Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 > Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 > Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 > Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 > Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 > Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 > Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 > Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 > Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 > Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 > Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 > Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 > Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 > Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 > Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 > Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 > Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 > Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 > Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 > Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 > Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 > Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 > Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 > Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 > Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 > Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 > Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 > Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 > Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 > Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 > Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 > Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 > Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 > Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 > Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 > Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 > Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 > Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 > Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 > Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 > Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 > Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 > Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 > Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 > Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 > Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 > Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 > Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 > Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 > Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 > Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 > Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 > Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 > Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 > Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 > Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 > Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 > Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 > Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 > Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 > Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 > Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 > Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 > Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 > Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 > Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 > Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 > Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 > Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 > Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 > Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 > Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 > Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 > Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 > Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 > Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 > Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 > Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 > Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 > Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 > Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 > Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 > Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 > Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 > Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 > Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 > Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 > Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 > Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 > Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 > Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 > Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 > Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 > Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 > Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 > Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 > Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 > Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 > Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) > Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) > Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) > Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) > Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) > Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) > Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) > Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) > Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) > Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) > Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) > Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) > Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) > Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) > Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) > Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) > Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) > Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) > Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) > Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) > Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) > Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) > Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) > Excitation energies: 49 1.444887e+00 3.931770e+01 9.771031e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 > Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 > Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 > Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 > Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 > Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 > Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 > Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 > Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 > Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 > Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 > Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 > Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 > Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 > Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 > Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 > Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 > Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 > Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 > Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 > Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 > Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 > Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 > Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 > Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 > Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 > Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 > Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 > Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 > Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 > Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 > Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 > Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 > Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 > Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 > Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 > Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 > Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 > Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 > Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 > Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 > Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 > Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 > Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 > Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 > Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 > Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 > Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 > Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 > Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 > Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 > Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 > Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 > Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 > Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 > Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 > Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 > Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 > Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 > Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 > Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 > Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 > Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 > Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 > Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 > Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 > Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 > Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 > Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 > Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 > Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 > Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 > Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 > Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 > Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 > Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 > Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 > Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 > Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 > Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 > Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 > Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 > Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 > Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 > Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 > Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 > Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 > Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 > Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 > Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 > Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 > Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 > Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 > Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 > Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 > Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 > Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 > Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 > Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 > Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 > Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 > Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 > Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 > Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 > Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 > Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 > Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 > Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 > Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 > Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 > Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 > Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 > Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 > Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 > Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 > Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 > Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 > Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 > Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 > Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 > Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 > Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 > Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 > Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 > Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 > Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 > Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 > Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 > Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 > Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 > Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 > Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 > Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 > Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 > Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 > Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) > Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) > Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) > Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) > Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) > Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) > Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) > Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) > Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) > Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) > Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) > Excitation energies: 24 3.628631e-01 9.874088e+00 8.801920e-02 (5 -> 10) > Excitation energies: 25 3.682009e-01 1.001934e+01 8.795895e-01 (6 -> 13) > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) > Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) > Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) > Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) > Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) > Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) > Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) > Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) > Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) > Excitation energies: 43 9.760487e-01 2.655985e+01 9.738463e-01 (0 -> 7) > Excitation energies: 44 1.006582e+00 2.739071e+01 9.934338e-01 (0 -> 8) > Excitation energies: 45 1.008212e+00 2.743507e+01 9.941491e-01 (0 -> 9) > Excitation energies: 46 1.042540e+00 2.836919e+01 9.848560e-01 (0 -> 10) > Excitation energies: 47 1.380127e+00 3.755546e+01 9.848980e-01 (0 -> 11) > Excitation energies: 48 1.425496e+00 3.879002e+01 9.785691e-01 (0 -> 12) > Excitation energies: 49 1.444124e+00 3.929693e+01 9.770553e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 > Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 > Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 > Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 > Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 > Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 > Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 > Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 > Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 > Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 > Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 > Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 > Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 > Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 > Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 > Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 > Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 > Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 > Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 > Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 > Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 > Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 > Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 > Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 > Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 > Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 > Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 > Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 > Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 > Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 > Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 > Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 > Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 > Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 > Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 > Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 > Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 > Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 > Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 > Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 > Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 > Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 > Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 > Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 > Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 > Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 > Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 > Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 > Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 > Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 > Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 > Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 > Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 > Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 > Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 > Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 > Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 > Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 > Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 > Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 > Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 > Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 > Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 > Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 > Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 > Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 > Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 > Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 > Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 > Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 > Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 > Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 > Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 > Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 > Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 > Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 > Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 > Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 > Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 > Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 > Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 > Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 > Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 > Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 > Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 > Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 > Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 > Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 > Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 > Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 > Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 > Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 > Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 > Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 > Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 > Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 > Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 > Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 > Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 > Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 > Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 > Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 > Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 > Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 > Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 > Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 > Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 > Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 > Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 > Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 > Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 > Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 > Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 > Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 > Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 > Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 > Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 > Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 > Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 > Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 > Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 > Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 > Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 > Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 > Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 > Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 > Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 > Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 > Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 > Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 > Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 > Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 > Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) > Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) > Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) > Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) > Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) > Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) > Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) > Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) > Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) > Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) > Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) > Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) > Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) > Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) > Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) > Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) > Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) > Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) > Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) > Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) > Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) > Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) > Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) > Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) > Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) > Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) > Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) > Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) > Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) > Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) > Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) > Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) > Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) > Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) > Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) > Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) > Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) > Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) > Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) > Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) > Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) > Excitation energies: 49 1.443148e+00 3.927038e+01 9.769942e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 > Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 > Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 > Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 > Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 > Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 > Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 > Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 > Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 > Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 > Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 > Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 > Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 > Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 > Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 > Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 > Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 > Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 > Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 > Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 > Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 > Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 > Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 > Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 > Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 > Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 > Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 > Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 > Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 > Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 > Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 > Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 > Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 > Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 > Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 > Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 > Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 > Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 > Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 > Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 > Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 > Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 > Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 > Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 > Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 > Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 > Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 > Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 > Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 > Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 > Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 > Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 > Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 > Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 > Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 > Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 > Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 > Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 > Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 > Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 > Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 > Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 > Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 > Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 > Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 > Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 > Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 > Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 > Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 > Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 > Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 > Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 > Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 > Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 > Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 > Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 > Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 > Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 > Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 > Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 > Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 > Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 > Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 > Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 > Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 > Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 > Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 > Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 > Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 > Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 > Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 > Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 > Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 > Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 > Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 > Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 > Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 > Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 > Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 > Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 > Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 > Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 > Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 > Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 > Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 > Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 > Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 > Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 > Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 > Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 > Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 > Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 > Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 > Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 > Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 > Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 > Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 > Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 > Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 > Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 > Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 > Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 > Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 > Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 > Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 > Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 > Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 > Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 > Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 > Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 > Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 > Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 > Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 > Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 > Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 > Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) > Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) > Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) > Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) > Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) > Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) > Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) > Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) > Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) > Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) > Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) > Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) > Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) > Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) > Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) > Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) > Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) > Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) > Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) > Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) > Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) > Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) > Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) > Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) > Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) > Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) > Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) > Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) > Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) > Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) > Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) > Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) > Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) > Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) > Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) > Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) > Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) > Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) > Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) > Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) > Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) > Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) > Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) > Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) > Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) > Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 > Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 > Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 > Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 > Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 > Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 > Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 > Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 > Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 > Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 > Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 > Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 > Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 > Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 > Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 > Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 > Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 > Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 > Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 > Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 > Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 > Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 > Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 > Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 > Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 > Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 > Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 > Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 > Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 > Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 > Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 > Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 > Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 > Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 > Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 > Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 > Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 > Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 > Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 > Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 > Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 > Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 > Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 > Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 > Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 > Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 > Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 > Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 > Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 > Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 > Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 > Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 > Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 > Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 > Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 > Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 > Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 > Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 > Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 > Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 > Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 > Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 > Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 > Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 > Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 > Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 > Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 > Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 > Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 > Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 > Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 > Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 > Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 > Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 > Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 > Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 > Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 > Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 > Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 > Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 > Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 > Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 > Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 > Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 > Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 > Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 > Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 > Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 > Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 > Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 > Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 > Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 > Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 > Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 > Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 > Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 > Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 > Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 > Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 > Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 > Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 > Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 > Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 > Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 > Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 > Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 > Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 > Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 > Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 > Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 > Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 > Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 > Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 > Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 > Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 > Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 > Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 > Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 > Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 > Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 > Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 > Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 > Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 > Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 > Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 > Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 > Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 > Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 > Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 > Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 > Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 > Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 > Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 > Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 > Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 > Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) > Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) > Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) > Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) > Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) > Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) > Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) > Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) > Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) > Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) > Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) > Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) > Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) > Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) > Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) > Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) > Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) > Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) > Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) > Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) > Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) > Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) > Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) > Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) > Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) > Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) > Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) > Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) > Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) > Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) > Excitation energies: 46 1.044378e+00 2.841920e+01 9.849805e-01 (0 -> 10) > Excitation energies: 47 1.381684e+00 3.759784e+01 9.849846e-01 (0 -> 11) > Excitation energies: 48 1.426962e+00 3.882991e+01 9.786820e-01 (0 -> 12) > Excitation energies: 49 1.445435e+00 3.933261e+01 9.771375e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 > Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 > Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 > Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 > Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 > Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 > Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 > Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 > Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 > Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 > Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 > Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 > Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 > Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 > Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 > Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 > Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 > Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 > Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 > Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 > Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 > Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 > Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 > Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 > Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 > Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 > Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 > Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 > Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 > Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 > Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 > Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 > Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 > Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 > Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 > Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 > Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 > Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 > Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 > Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 > Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 > Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 > Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 > Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 > Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 > Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 > Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 > Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 > Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 > Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 > Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 > Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 > Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 > Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 > Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 > Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 > Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 > Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 > Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 > Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 > Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 > Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 > Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 > Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 > Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 > Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 > Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 > Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 > Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 > Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 > Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 > Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 > Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 > Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 > Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 > Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 > Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 > Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 > Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 > Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 > Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 > Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 > Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 > Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 > Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 > Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 > Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 > Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 > Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 > Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 > Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 > Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 > Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 > Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 > Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 > Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 > Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 > Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 > Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 > Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 > Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 > Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 > Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 > Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 > Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 > Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 > Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 > Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 > Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 > Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 > Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 > Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 > Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 > Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 > Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 > Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 > Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 > Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 > Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 > Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 > Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 > Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 > Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 > Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 > Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 > Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 > Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 > Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 > Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 > Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 > Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 > Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 > Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 > Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 > Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 > Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) > Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) > Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) > Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) > Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) > Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) > Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) > Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) > Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) > Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) > Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) > Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) > Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) > Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) > Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) > Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) > Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) > Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) > Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) > Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) > Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) > Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) > Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) > Excitation energies: 49 1.444887e+00 3.931770e+01 9.771031e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 > Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 > Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 > Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 > Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 > Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 > Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 > Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 > Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 > Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 > Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 > Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 > Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 > Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 > Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 > Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 > Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 > Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 > Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 > Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 > Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 > Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 > Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 > Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 > Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 > Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 > Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 > Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 > Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 > Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 > Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 > Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 > Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 > Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 > Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 > Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 > Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 > Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 > Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 > Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 > Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 > Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 > Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 > Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 > Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 > Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 > Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 > Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 > Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 > Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 > Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 > Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 > Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 > Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 > Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 > Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 > Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 > Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 > Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 > Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 > Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 > Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 > Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 > Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 > Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 > Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 > Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 > Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 > Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 > Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 > Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 > Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 > Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 > Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 > Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 > Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 > Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 > Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 > Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 > Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 > Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 > Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 > Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 > Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 > Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 > Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 > Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 > Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 > Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 > Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 > Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 > Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 > Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 > Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 > Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 > Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 > Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 > Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 > Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 > Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 > Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 > Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 > Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 > Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 > Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 > Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 > Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 > Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 > Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 > Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 > Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 > Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 > Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 > Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 > Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 > Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 > Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 > Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 > Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 > Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 > Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 > Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 > Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 > Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 > Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 > Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 > Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 > Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 > Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 > Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 > Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 > Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 > Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 > Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 > Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 > Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) > Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) > Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) > Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) > Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) > Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) > Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) > Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) > Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) > Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) > Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) > Excitation energies: 24 3.628631e-01 9.874088e+00 8.801920e-02 (5 -> 10) > Excitation energies: 25 3.682009e-01 1.001934e+01 8.795895e-01 (6 -> 13) > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) > Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) > Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) > Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) > Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) > Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) > Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) > Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) > Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) > Excitation energies: 43 9.760487e-01 2.655985e+01 9.738463e-01 (0 -> 7) > Excitation energies: 44 1.006582e+00 2.739071e+01 9.934338e-01 (0 -> 8) > Excitation energies: 45 1.008212e+00 2.743507e+01 9.941491e-01 (0 -> 9) > Excitation energies: 46 1.042540e+00 2.836919e+01 9.848560e-01 (0 -> 10) > Excitation energies: 47 1.380127e+00 3.755546e+01 9.848980e-01 (0 -> 11) > Excitation energies: 48 1.425496e+00 3.879002e+01 9.785691e-01 (0 -> 12) > Excitation energies: 49 1.444124e+00 3.929693e+01 9.770553e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 > Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 > Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 > Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 > Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 > Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 > Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 > Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 > Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 > Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 > Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 > Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 > Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 > Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 > Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 > Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 > Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 > Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 > Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 > Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 > Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 > Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 > Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 > Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 > Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 > Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 > Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 > Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 > Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 > Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 > Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 > Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 > Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 > Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 > Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 > Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 > Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 > Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 > Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 > Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 > Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 > Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 > Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 > Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 > Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 > Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 > Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 > Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 > Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 > Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 > Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 > Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 > Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 > Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 > Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 > Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 > Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 > Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 > Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 > Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 > Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 > Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 > Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 > Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 > Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 > Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 > Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 > Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 > Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 > Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 > Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 > Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 > Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 > Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 > Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 > Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 > Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 > Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 > Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 > Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 > Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 > Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 > Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 > Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 > Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 > Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 > Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 > Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 > Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 > Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 > Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 > Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 > Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 > Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 > Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 > Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 > Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 > Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 > Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 > Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 > Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 > Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 > Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 > Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 > Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 > Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 > Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 > Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 > Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 > Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 > Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 > Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 > Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 > Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 > Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 > Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 > Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 > Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 > Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 > Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 > Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 > Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 > Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 > Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 > Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 > Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 > Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 > Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 > Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 > Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 > Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 > Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 > Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) > Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) > Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) > Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) > Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) > Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) > Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) > Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) > Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) > Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) > Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) > Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) > Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) > Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) > Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) > Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) > Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) > Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) > Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) > Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) > Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) > Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) > Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) > Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) > Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) > Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) > Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) > Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) > Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) > Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) > Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) > Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) > Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) > Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) > Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) > Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) > Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) > Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) > Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) > Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) > Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) > Excitation energies: 49 1.443148e+00 3.927038e+01 9.769942e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 > Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 > Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 > Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 > Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 > Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 > Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 > Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 > Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 > Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 > Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 > Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 > Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 > Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 > Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 > Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 > Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 > Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 > Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 > Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 > Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 > Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 > Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 > Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 > Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 > Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 > Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 > Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 > Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 > Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 > Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 > Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 > Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 > Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 > Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 > Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 > Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 > Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 > Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 > Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 > Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 > Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 > Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 > Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 > Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 > Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 > Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 > Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 > Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 > Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 > Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 > Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 > Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 > Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 > Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 > Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 > Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 > Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 > Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 > Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 > Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 > Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 > Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 > Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 > Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 > Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 > Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 > Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 > Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 > Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 > Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 > Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 > Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 > Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 > Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 > Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 > Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 > Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 > Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 > Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 > Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 > Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 > Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 > Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 > Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 > Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 > Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 > Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 > Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 > Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 > Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 > Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 > Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 > Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 > Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 > Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 > Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 > Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 > Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 > Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 > Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 > Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 > Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 > Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 > Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 > Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 > Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 > Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 > Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 > Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 > Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 > Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 > Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 > Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 > Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 > Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 > Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 > Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 > Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 > Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 > Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 > Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 > Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 > Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 > Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 > Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 > Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 > Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 > Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 > Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 > Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 > Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 > Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 > Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 > Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 > Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) > Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) > Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) > Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) > Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) > Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) > Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) > Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) > Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) > Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) > Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) > Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) > Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) > Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) > Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) > Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) > Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) > Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) > Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) > Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) > Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) > Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) > Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) > Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) > Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) > Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) > Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) > Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) > Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) > Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) > Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) > Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) > Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) > Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) > Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) > Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) > Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) > Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) > Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) > Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) > Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) > Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) > Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) > Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) > Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) > Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 > Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 > Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 > Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 > Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 > Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 > Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 > Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 > Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 > Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 > Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 > Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 > Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 > Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 > Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 > Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 > Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 > Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 > Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 > Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 > Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 > Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 > Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 > Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 > Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 > Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 > Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 > Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 > Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 > Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 > Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 > Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 > Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 > Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 > Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 > Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 > Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 > Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 > Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 > Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 > Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 > Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 > Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 > Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 > Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 > Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 > Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 > Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 > Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 > Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 > Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 > Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 > Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 > Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 > Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 > Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 > Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 > Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 > Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 > Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 > Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 > Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 > Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 > Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 > Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 > Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 > Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 > Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 > Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 > Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 > Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 > Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 > Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 > Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 > Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 > Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 > Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 > Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 > Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 > Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 > Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 > Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 > Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 > Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 > Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 > Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 > Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 > Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 > Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 > Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 > Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 > Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 > Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 > Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 > Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 > Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 > Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 > Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 > Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 > Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 > Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 > Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 > Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 > Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 > Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 > Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 > Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 > Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 > Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 > Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 > Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 > Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 > Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 > Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 > Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 > Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 > Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 > Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 > Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 > Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 > Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 > Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 > Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 > Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 > Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 > Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 > Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 > Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 > Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 > Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 > Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 > Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 > Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 > Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 > Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 > Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) > Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) > Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) > Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) > Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) > Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) > Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) > Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) > Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) > Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) > Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) > Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) > Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) > Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) > Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) > Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) > Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) > Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) > Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) > Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) > Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) > Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) > Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) > Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) > Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) > Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) > Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) > Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) > Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) > Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) > Excitation energies: 46 1.044378e+00 2.841920e+01 9.849805e-01 (0 -> 10) > Excitation energies: 47 1.381684e+00 3.759784e+01 9.849846e-01 (0 -> 11) > Excitation energies: 48 1.426962e+00 3.882991e+01 9.786820e-01 (0 -> 12) > Excitation energies: 49 1.445435e+00 3.933261e+01 9.771375e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 > Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 > Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 > Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 > Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 > Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 > Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 > Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 > Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 > Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 > Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 > Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 > Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 > Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 > Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 > Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 > Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 > Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 > Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 > Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 > Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 > Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 > Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 > Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 > Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 > Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 > Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 > Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 > Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 > Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 > Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 > Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 > Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 > Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 > Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 > Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 > Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 > Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 > Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 > Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 > Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 > Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 > Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 > Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 > Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 > Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 > Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 > Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 > Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 > Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 > Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 > Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 > Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 > Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 > Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 > Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 > Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 > Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 > Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 > Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 > Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 > Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 > Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 > Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 > Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 > Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 > Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 > Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 > Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 > Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 > Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 > Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 > Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 > Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 > Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 > Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 > Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 > Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 > Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 > Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 > Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 > Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 > Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 > Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 > Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 > Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 > Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 > Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 > Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 > Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 > Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 > Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 > Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 > Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 > Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 > Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 > Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 > Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 > Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 > Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 > Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 > Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 > Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 > Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 > Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 > Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 > Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 > Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 > Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 > Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 > Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 > Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 > Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 > Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 > Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 > Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 > Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 > Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 > Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 > Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 > Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 > Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 > Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 > Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 > Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 > Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 > Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 > Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 > Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 > Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 > Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 > Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 > Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 > Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 > Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 > Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) > Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) > Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) > Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) > Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) > Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) > Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) > Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) > Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) > Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) > Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) > Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) > Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) > Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) > Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) > Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) > Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) > Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) > Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) > Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) > Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) > Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) > Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) > Excitation energies: 49 1.444887e+00 3.931770e+01 9.771031e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 > Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 > Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 > Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 > Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 > Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 > Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 > Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 > Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 > Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 > Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 > Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 > Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 > Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 > Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 > Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 > Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 > Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 > Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 > Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 > Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 > Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 > Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 > Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 > Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 > Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 > Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 > Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 > Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 > Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 > Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 > Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 > Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 > Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 > Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 > Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 > Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 > Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 > Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 > Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 > Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 > Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 > Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 > Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 > Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 > Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 > Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 > Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 > Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 > Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 > Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 > Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 > Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 > Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 > Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 > Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 > Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 > Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 > Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 > Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 > Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 > Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 > Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 > Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 > Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 > Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 > Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 > Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 > Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 > Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 > Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 > Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 > Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 > Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 > Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 > Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 > Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 > Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 > Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 > Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 > Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 > Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 > Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 > Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 > Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 > Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 > Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 > Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 > Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 > Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 > Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 > Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 > Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 > Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 > Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 > Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 > Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 > Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 > Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 > Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 > Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 > Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 > Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 > Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 > Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 > Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 > Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 > Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 > Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 > Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 > Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 > Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 > Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 > Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 > Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 > Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 > Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 > Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 > Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 > Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 > Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 > Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 > Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 > Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 > Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 > Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 > Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 > Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 > Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 > Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 > Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 > Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 > Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 > Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 > Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 > Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) > Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) > Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) > Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) > Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) > Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) > Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) > Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) > Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) > Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) > Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) > Excitation energies: 24 3.628631e-01 9.874088e+00 8.801920e-02 (5 -> 10) > Excitation energies: 25 3.682009e-01 1.001934e+01 8.795895e-01 (6 -> 13) > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) > Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) > Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) > Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) > Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) > Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) > Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) > Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) > Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) > Excitation energies: 43 9.760487e-01 2.655985e+01 9.738463e-01 (0 -> 7) > Excitation energies: 44 1.006582e+00 2.739071e+01 9.934338e-01 (0 -> 8) > Excitation energies: 45 1.008212e+00 2.743507e+01 9.941491e-01 (0 -> 9) > Excitation energies: 46 1.042540e+00 2.836919e+01 9.848560e-01 (0 -> 10) > Excitation energies: 47 1.380127e+00 3.755546e+01 9.848980e-01 (0 -> 11) > Excitation energies: 48 1.425496e+00 3.879002e+01 9.785691e-01 (0 -> 12) > Excitation energies: 49 1.444124e+00 3.929693e+01 9.770553e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 > Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 > Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 > Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 > Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 > Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 > Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 > Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 > Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 > Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 > Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 > Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 > Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 > Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 > Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 > Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 > Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 > Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 > Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 > Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 > Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 > Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 > Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 > Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 > Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 > Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 > Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 > Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 > Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 > Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 > Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 > Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 > Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 > Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 > Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 > Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 > Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 > Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 > Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 > Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 > Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 > Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 > Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 > Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 > Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 > Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 > Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 > Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 > Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 > Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 > Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 > Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 > Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 > Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 > Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 > Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 > Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 > Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 > Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 > Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 > Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 > Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 > Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 > Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 > Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 > Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 > Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 > Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 > Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 > Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 > Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 > Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 > Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 > Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 > Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 > Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 > Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 > Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 > Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 > Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 > Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 > Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 > Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 > Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 > Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 > Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 > Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 > Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 > Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 > Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 > Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 > Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 > Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 > Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 > Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 > Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 > Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 > Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 > Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 > Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 > Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 > Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 > Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 > Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 > Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 > Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 > Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 > Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 > Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 > Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 > Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 > Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 > Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 > Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 > Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 > Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 > Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 > Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 > Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 > Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 > Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 > Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 > Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 > Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 > Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 > Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 > Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 > Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 > Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 > Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 > Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 > Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 > Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) > Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) > Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) > Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) > Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) > Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) > Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) > Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) > Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) > Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) > Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) > Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) > Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) > Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) > Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) > Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) > Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) > Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) > Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) > Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) > Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) > Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) > Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) > Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) > Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) > Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) > Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) > Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) > Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) > Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) > Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) > Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) > Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) > Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) > Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) > Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) > Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) > Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) > Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) > Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) > Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) > Excitation energies: 49 1.443148e+00 3.927038e+01 9.769942e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 > Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 > Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 > Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 > Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 > Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 > Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 > Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 > Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 > Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 > Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 > Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 > Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 > Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 > Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 > Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 > Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 > Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 > Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 > Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 > Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 > Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 > Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 > Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 > Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 > Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 > Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 > Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 > Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 > Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 > Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 > Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 > Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 > Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 > Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 > Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 > Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 > Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 > Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 > Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 > Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 > Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 > Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 > Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 > Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 > Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 > Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 > Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 > Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 > Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 > Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 > Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 > Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 > Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 > Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 > Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 > Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 > Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 > Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 > Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 > Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 > Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 > Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 > Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 > Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 > Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 > Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 > Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 > Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 > Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 > Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 > Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 > Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 > Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 > Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 > Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 > Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 > Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 > Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 > Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 > Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 > Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 > Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 > Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 > Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 > Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 > Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 > Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 > Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 > Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 > Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 > Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 > Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 > Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 > Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 > Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 > Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 > Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 > Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 > Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 > Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 > Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 > Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 > Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 > Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 > Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 > Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 > Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 > Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 > Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 > Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 > Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 > Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 > Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 > Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 > Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 > Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 > Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 > Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 > Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 > Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 > Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 > Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 > Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 > Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 > Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 > Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 > Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 > Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 > Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 > Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 > Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 > Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 > Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 > Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 > Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769128e-07 -4.814080e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943798e-07 -5.289386e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769128e-07 -4.814080e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943798e-07 -5.289386e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769128e-07 -4.814080e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943798e-07 -5.289386e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 ------------------------------------------- ---------- Test of PM3/PDDG/HF ------------ ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 ------------------------------------------------ ---------- Test of PM3/PDDG/HF-Force --------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 > (inc. core rep.): 3.868416e+00 1.052658e+02 > Total: 3.868416e+00 1.052658e+02 < Energy of MO: 0 occ -1.296602e+00 -3.528261e+01 < Energy of MO: 1 occ -8.489886e-01 -2.310234e+01 < Energy of MO: 2 occ -5.677525e-01 -1.544946e+01 < Energy of MO: 3 occ -5.624214e-01 -1.530439e+01 < Energy of MO: 4 occ -4.997224e-01 -1.359825e+01 < Energy of MO: 5 occ -4.381054e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317522e-01 -1.174867e+01 < Energy of MO: 7 unocc 1.407289e-01 3.829458e+00 < Energy of MO: 8 unocc 1.509298e-01 4.107043e+00 < Energy of MO: 9 unocc 1.615477e-01 4.395972e+00 < Energy of MO: 10 unocc 1.659180e-01 4.514894e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180288e+00 < Energy of MO: 13 unocc 1.963608e-01 5.343293e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185258e+01 5.946437e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.212184e-06 3.298547e-05 < Core repulsion: 2.185258e+01 5.946437e+02 > Core kinetic: 2.088166e-03 5.682235e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.803375e-10 4.907273e-09 > (inc. core rep.): 3.864661e+00 1.051636e+02 > Total: 3.866749e+00 1.052204e+02 > Error: 1.666862e-03 4.535799e-02 < Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03 < Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04 < Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01 < Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01 < Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01 < Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01 < Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07 > Atom coordinates: 0 C -1.222023e-06 3.779804e-02 -1.336050e-07 -6.466670e-07 2.000186e-02 -7.070074e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903883e-07 1.860143e+00 -1.040455e+00 -3.124200e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02 < Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04 < Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04 < Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02 < Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02 < Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02 < Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02 < Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04 > Atom momenta: 0 C -3.084033e-04 8.947045e-04 -3.385519e-05 -2.569730e-02 7.455008e-02 -2.820939e-03 > Atom momenta: 1 C 6.414938e-03 -3.550087e-04 -5.994287e-06 5.345163e-01 -2.958064e-02 -4.994661e-04 > Atom momenta: 2 H -7.435225e-03 9.090420e-03 -3.957847e-05 -6.195304e-01 7.574473e-01 -3.297824e-03 > Atom momenta: 3 H -7.643111e-03 -4.810023e-03 -7.095354e-03 -6.368522e-01 -4.007889e-01 -5.912111e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097414e-03 -6.477625e-01 -4.142416e-01 5.913827e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683256e-01 6.007222e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257830e-03 1.214008e-02 4.477257e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751964e-03 -1.431595e-02 -1.260349e-05 4.792748e-01 -1.192858e+00 -1.050169e-03 < Energy of MO: 0 occ -1.296606e+00 -3.528273e+01 < Energy of MO: 1 occ -8.489961e-01 -2.310255e+01 < Energy of MO: 2 occ -5.677509e-01 -1.544941e+01 < Energy of MO: 3 occ -5.624242e-01 -1.530446e+01 < Energy of MO: 4 occ -4.997244e-01 -1.359830e+01 < Energy of MO: 5 occ -4.381052e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317563e-01 -1.174878e+01 < Energy of MO: 7 unocc 1.407291e-01 3.829465e+00 < Energy of MO: 8 unocc 1.509333e-01 4.107138e+00 < Energy of MO: 9 unocc 1.615524e-01 4.396099e+00 < Energy of MO: 10 unocc 1.659185e-01 4.514909e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879020e+00 < Energy of MO: 12 unocc 1.903746e-01 5.180398e+00 < Energy of MO: 13 unocc 1.963594e-01 5.343253e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185265e+01 5.946456e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.845969e-06 1.318666e-04 < Core repulsion: 2.185265e+01 5.946456e+02 > Core kinetic: 8.344039e-03 2.270547e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.229907e+01 -3.346775e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > (inc. core rep.): 3.853393e+00 1.048570e+02 > Total: 3.861737e+00 1.050840e+02 > Error: 6.678942e-03 1.817447e-01 < Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06 < Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03 < Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04 < Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01 < Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01 < Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01 < Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01 < Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06 > Atom coordinates: 0 C -4.853208e-06 3.780860e-02 -5.327643e-07 -2.568207e-06 2.000745e-02 -2.819267e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364240e-06 1.860571e+00 -1.041521e+00 -1.251102e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 < Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04 < Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 < Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02 < Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02 < Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02 < Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03 > Atom momenta: 0 C -6.079260e-04 1.790583e-03 -6.725490e-05 -5.065464e-02 1.491979e-01 -5.603926e-03 > Atom momenta: 1 C 1.282589e-02 -7.104525e-04 -1.200732e-05 1.068700e+00 -5.919753e-02 -1.000494e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903213e-05 -1.238617e+00 1.513634e+00 -6.585248e-03 > Atom momenta: 3 H -1.528160e-02 -9.613509e-03 -1.418011e-02 -1.273319e+00 -8.010331e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408923e-02 9.361102e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949300e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525618e-05 9.579718e-01 -2.384566e+00 -2.104438e-03 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913836e-03 1.726672e+01 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.874187e-02 5.099964e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): 3.834610e+00 1.043459e+02 > Total: 3.853352e+00 1.048559e+02 > Error: 1.506348e-02 4.099014e-01 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 < Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03 < Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 < Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01 < Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01 < Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01 < Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06 > Atom coordinates: 0 C -1.078869e-05 3.782622e-02 -1.191966e-06 -5.709129e-06 2.001677e-02 -6.307613e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328096e-06 1.861284e+00 -1.043296e+00 -2.819507e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -8.896287e-04 2.688800e-03 -9.979604e-05 -7.412715e-02 2.240407e-01 -8.315374e-03 > Atom momenta: 1 C 1.922873e-02 -1.066766e-03 -1.806085e-05 1.602209e+00 -8.888691e-02 -1.504897e-03 > Atom momenta: 2 H -2.228439e-02 2.721085e-02 -1.182058e-04 -1.856817e+00 2.267308e+00 -9.849345e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008525e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800970e-05 1.435516e+00 -3.573992e+00 -3.167109e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807738e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594812e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952631e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811758e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 3.323919e-02 9.044916e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): 3.808315e+00 1.036304e+02 > Total: 3.841554e+00 1.045348e+02 > Error: 2.686161e-02 7.309474e-01 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 < Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 0 C -1.885291e-05 3.785092e-02 -2.103211e-06 -9.976528e-06 2.002984e-02 -1.112971e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843373e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494331e-06 1.862281e+00 -1.045779e+00 -5.024184e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -1.144454e-03 3.590468e-03 -1.311414e-04 -9.536017e-02 2.991710e-01 -1.092719e-02 > Atom momenta: 1 C 2.561907e-02 -1.424356e-03 -2.417977e-05 2.134675e+00 -1.186826e-01 -2.014748e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.568994e-04 -2.473692e+00 3.017234e+00 -1.307344e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827577e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827954e-02 -2.587027e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809124e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092027e-05 1.911341e+00 -4.760024e+00 -4.242865e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 5.177743e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): 3.774511e+00 1.027105e+02 > Total: 3.826289e+00 1.041194e+02 > Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.879847e-05 3.788272e-02 -3.255681e-06 -1.523949e-05 2.004667e-02 -1.722832e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843611e-03 -3.546071e-01 1.046723e+00 9.755967e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488003e-05 1.863561e+00 -1.048967e+00 -7.874173e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 > Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 > Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 > (inc. core rep.): 3.868416e+00 1.052658e+02 > Total: 3.868416e+00 1.052658e+02 < Energy of MO: 0 occ -1.296602e+00 -3.528261e+01 < Energy of MO: 1 occ -8.489886e-01 -2.310234e+01 < Energy of MO: 2 occ -5.677525e-01 -1.544946e+01 < Energy of MO: 3 occ -5.624214e-01 -1.530439e+01 < Energy of MO: 4 occ -4.997224e-01 -1.359825e+01 < Energy of MO: 5 occ -4.381054e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317522e-01 -1.174867e+01 < Energy of MO: 7 unocc 1.407289e-01 3.829458e+00 < Energy of MO: 8 unocc 1.509298e-01 4.107043e+00 < Energy of MO: 9 unocc 1.615477e-01 4.395972e+00 < Energy of MO: 10 unocc 1.659180e-01 4.514894e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180288e+00 < Energy of MO: 13 unocc 1.963608e-01 5.343293e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185258e+01 5.946437e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.212184e-06 3.298547e-05 < Core repulsion: 2.185258e+01 5.946437e+02 > Core kinetic: 2.088166e-03 5.682235e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.803375e-10 4.907273e-09 > (inc. core rep.): 3.864661e+00 1.051636e+02 > Total: 3.866749e+00 1.052204e+02 > Error: 1.666862e-03 4.535799e-02 < Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03 < Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04 < Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01 < Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01 < Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01 < Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01 < Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07 > Atom coordinates: 0 C -1.222023e-06 3.779804e-02 -1.336050e-07 -6.466670e-07 2.000186e-02 -7.070074e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903883e-07 1.860143e+00 -1.040455e+00 -3.124200e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02 < Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04 < Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04 < Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02 < Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02 < Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02 < Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02 < Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04 > Atom momenta: 0 C -3.084033e-04 8.947045e-04 -3.385519e-05 -2.569730e-02 7.455008e-02 -2.820939e-03 > Atom momenta: 1 C 6.414938e-03 -3.550087e-04 -5.994287e-06 5.345163e-01 -2.958064e-02 -4.994661e-04 > Atom momenta: 2 H -7.435225e-03 9.090420e-03 -3.957847e-05 -6.195304e-01 7.574473e-01 -3.297824e-03 > Atom momenta: 3 H -7.643111e-03 -4.810023e-03 -7.095354e-03 -6.368522e-01 -4.007889e-01 -5.912111e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097414e-03 -6.477625e-01 -4.142416e-01 5.913827e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683256e-01 6.007222e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257830e-03 1.214008e-02 4.477257e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751964e-03 -1.431595e-02 -1.260349e-05 4.792748e-01 -1.192858e+00 -1.050169e-03 < Energy of MO: 0 occ -1.296606e+00 -3.528273e+01 < Energy of MO: 1 occ -8.489961e-01 -2.310255e+01 < Energy of MO: 2 occ -5.677509e-01 -1.544941e+01 < Energy of MO: 3 occ -5.624242e-01 -1.530446e+01 < Energy of MO: 4 occ -4.997244e-01 -1.359830e+01 < Energy of MO: 5 occ -4.381052e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317563e-01 -1.174878e+01 < Energy of MO: 7 unocc 1.407291e-01 3.829465e+00 < Energy of MO: 8 unocc 1.509333e-01 4.107138e+00 < Energy of MO: 9 unocc 1.615524e-01 4.396099e+00 < Energy of MO: 10 unocc 1.659185e-01 4.514909e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879020e+00 < Energy of MO: 12 unocc 1.903746e-01 5.180398e+00 < Energy of MO: 13 unocc 1.963594e-01 5.343253e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185265e+01 5.946456e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.845969e-06 1.318666e-04 < Core repulsion: 2.185265e+01 5.946456e+02 > Core kinetic: 8.344039e-03 2.270547e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.229907e+01 -3.346775e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > (inc. core rep.): 3.853393e+00 1.048570e+02 > Total: 3.861737e+00 1.050840e+02 > Error: 6.678942e-03 1.817447e-01 < Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06 < Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03 < Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04 < Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01 < Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01 < Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01 < Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01 < Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06 > Atom coordinates: 0 C -4.853208e-06 3.780860e-02 -5.327643e-07 -2.568207e-06 2.000745e-02 -2.819267e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364240e-06 1.860571e+00 -1.041521e+00 -1.251102e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 < Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04 < Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 < Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02 < Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02 < Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02 < Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03 > Atom momenta: 0 C -6.079260e-04 1.790583e-03 -6.725490e-05 -5.065464e-02 1.491979e-01 -5.603926e-03 > Atom momenta: 1 C 1.282589e-02 -7.104525e-04 -1.200732e-05 1.068700e+00 -5.919753e-02 -1.000494e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903213e-05 -1.238617e+00 1.513634e+00 -6.585248e-03 > Atom momenta: 3 H -1.528160e-02 -9.613509e-03 -1.418011e-02 -1.273319e+00 -8.010331e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408923e-02 9.361102e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949300e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525618e-05 9.579718e-01 -2.384566e+00 -2.104438e-03 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913836e-03 1.726672e+01 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.874187e-02 5.099964e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): 3.834610e+00 1.043459e+02 > Total: 3.853352e+00 1.048559e+02 > Error: 1.506348e-02 4.099014e-01 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 < Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03 < Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 < Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01 < Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01 < Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01 < Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06 > Atom coordinates: 0 C -1.078869e-05 3.782622e-02 -1.191966e-06 -5.709129e-06 2.001677e-02 -6.307613e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328096e-06 1.861284e+00 -1.043296e+00 -2.819507e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -8.896287e-04 2.688800e-03 -9.979604e-05 -7.412715e-02 2.240407e-01 -8.315374e-03 > Atom momenta: 1 C 1.922873e-02 -1.066766e-03 -1.806085e-05 1.602209e+00 -8.888691e-02 -1.504897e-03 > Atom momenta: 2 H -2.228439e-02 2.721085e-02 -1.182058e-04 -1.856817e+00 2.267308e+00 -9.849345e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008525e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800970e-05 1.435516e+00 -3.573992e+00 -3.167109e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807738e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594812e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952631e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811758e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 3.323919e-02 9.044916e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): 3.808315e+00 1.036304e+02 > Total: 3.841554e+00 1.045348e+02 > Error: 2.686161e-02 7.309474e-01 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 < Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 0 C -1.885291e-05 3.785092e-02 -2.103211e-06 -9.976528e-06 2.002984e-02 -1.112971e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843373e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494331e-06 1.862281e+00 -1.045779e+00 -5.024184e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -1.144454e-03 3.590468e-03 -1.311414e-04 -9.536017e-02 2.991710e-01 -1.092719e-02 > Atom momenta: 1 C 2.561907e-02 -1.424356e-03 -2.417977e-05 2.134675e+00 -1.186826e-01 -2.014748e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.568994e-04 -2.473692e+00 3.017234e+00 -1.307344e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827577e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827954e-02 -2.587027e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809124e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092027e-05 1.911341e+00 -4.760024e+00 -4.242865e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 5.177743e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): 3.774511e+00 1.027105e+02 > Total: 3.826289e+00 1.041194e+02 > Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.879847e-05 3.788272e-02 -3.255681e-06 -1.523949e-05 2.004667e-02 -1.722832e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843611e-03 -3.546071e-01 1.046723e+00 9.755967e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488003e-05 1.863561e+00 -1.048967e+00 -7.874173e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 > Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 > Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 > (inc. core rep.): 3.868416e+00 1.052658e+02 > Total: 3.868416e+00 1.052658e+02 < Energy of MO: 0 occ -1.296602e+00 -3.528261e+01 < Energy of MO: 1 occ -8.489886e-01 -2.310234e+01 < Energy of MO: 2 occ -5.677525e-01 -1.544946e+01 < Energy of MO: 3 occ -5.624214e-01 -1.530439e+01 < Energy of MO: 4 occ -4.997224e-01 -1.359825e+01 < Energy of MO: 5 occ -4.381054e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317522e-01 -1.174867e+01 < Energy of MO: 7 unocc 1.407289e-01 3.829458e+00 < Energy of MO: 8 unocc 1.509298e-01 4.107043e+00 < Energy of MO: 9 unocc 1.615477e-01 4.395972e+00 < Energy of MO: 10 unocc 1.659180e-01 4.514894e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180288e+00 < Energy of MO: 13 unocc 1.963608e-01 5.343293e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185258e+01 5.946437e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.212184e-06 3.298547e-05 < Core repulsion: 2.185258e+01 5.946437e+02 > Core kinetic: 2.088166e-03 5.682235e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.803375e-10 4.907273e-09 > (inc. core rep.): 3.864661e+00 1.051636e+02 > Total: 3.866749e+00 1.052204e+02 > Error: 1.666862e-03 4.535799e-02 < Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03 < Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04 < Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01 < Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01 < Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01 < Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01 < Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07 > Atom coordinates: 0 C -1.222023e-06 3.779804e-02 -1.336050e-07 -6.466670e-07 2.000186e-02 -7.070074e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903883e-07 1.860143e+00 -1.040455e+00 -3.124200e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02 < Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04 < Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04 < Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02 < Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02 < Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02 < Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02 < Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04 > Atom momenta: 0 C -3.084033e-04 8.947045e-04 -3.385519e-05 -2.569730e-02 7.455008e-02 -2.820939e-03 > Atom momenta: 1 C 6.414938e-03 -3.550087e-04 -5.994287e-06 5.345163e-01 -2.958064e-02 -4.994661e-04 > Atom momenta: 2 H -7.435225e-03 9.090420e-03 -3.957847e-05 -6.195304e-01 7.574473e-01 -3.297824e-03 > Atom momenta: 3 H -7.643111e-03 -4.810023e-03 -7.095354e-03 -6.368522e-01 -4.007889e-01 -5.912111e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097414e-03 -6.477625e-01 -4.142416e-01 5.913827e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683256e-01 6.007222e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257830e-03 1.214008e-02 4.477257e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751964e-03 -1.431595e-02 -1.260349e-05 4.792748e-01 -1.192858e+00 -1.050169e-03 < Energy of MO: 0 occ -1.296606e+00 -3.528273e+01 < Energy of MO: 1 occ -8.489961e-01 -2.310255e+01 < Energy of MO: 2 occ -5.677509e-01 -1.544941e+01 < Energy of MO: 3 occ -5.624242e-01 -1.530446e+01 < Energy of MO: 4 occ -4.997244e-01 -1.359830e+01 < Energy of MO: 5 occ -4.381052e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317563e-01 -1.174878e+01 < Energy of MO: 7 unocc 1.407291e-01 3.829465e+00 < Energy of MO: 8 unocc 1.509333e-01 4.107138e+00 < Energy of MO: 9 unocc 1.615524e-01 4.396099e+00 < Energy of MO: 10 unocc 1.659185e-01 4.514909e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879020e+00 < Energy of MO: 12 unocc 1.903746e-01 5.180398e+00 < Energy of MO: 13 unocc 1.963594e-01 5.343253e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185265e+01 5.946456e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.845969e-06 1.318666e-04 < Core repulsion: 2.185265e+01 5.946456e+02 > Core kinetic: 8.344039e-03 2.270547e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.229907e+01 -3.346775e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > (inc. core rep.): 3.853393e+00 1.048570e+02 > Total: 3.861737e+00 1.050840e+02 > Error: 6.678942e-03 1.817447e-01 < Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06 < Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03 < Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04 < Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01 < Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01 < Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01 < Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01 < Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06 > Atom coordinates: 0 C -4.853208e-06 3.780860e-02 -5.327643e-07 -2.568207e-06 2.000745e-02 -2.819267e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364240e-06 1.860571e+00 -1.041521e+00 -1.251102e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 < Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04 < Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 < Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02 < Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02 < Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02 < Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03 > Atom momenta: 0 C -6.079260e-04 1.790583e-03 -6.725490e-05 -5.065464e-02 1.491979e-01 -5.603926e-03 > Atom momenta: 1 C 1.282589e-02 -7.104525e-04 -1.200732e-05 1.068700e+00 -5.919753e-02 -1.000494e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903213e-05 -1.238617e+00 1.513634e+00 -6.585248e-03 > Atom momenta: 3 H -1.528160e-02 -9.613509e-03 -1.418011e-02 -1.273319e+00 -8.010331e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408923e-02 9.361102e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949300e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525618e-05 9.579718e-01 -2.384566e+00 -2.104438e-03 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913836e-03 1.726672e+01 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.874187e-02 5.099964e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): 3.834610e+00 1.043459e+02 > Total: 3.853352e+00 1.048559e+02 > Error: 1.506348e-02 4.099014e-01 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 < Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03 < Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 < Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01 < Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01 < Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01 < Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06 > Atom coordinates: 0 C -1.078869e-05 3.782622e-02 -1.191966e-06 -5.709129e-06 2.001677e-02 -6.307613e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328096e-06 1.861284e+00 -1.043296e+00 -2.819507e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -8.896287e-04 2.688800e-03 -9.979604e-05 -7.412715e-02 2.240407e-01 -8.315374e-03 > Atom momenta: 1 C 1.922873e-02 -1.066766e-03 -1.806085e-05 1.602209e+00 -8.888691e-02 -1.504897e-03 > Atom momenta: 2 H -2.228439e-02 2.721085e-02 -1.182058e-04 -1.856817e+00 2.267308e+00 -9.849345e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008525e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800970e-05 1.435516e+00 -3.573992e+00 -3.167109e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807738e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594812e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952631e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811758e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 3.323919e-02 9.044916e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): 3.808315e+00 1.036304e+02 > Total: 3.841554e+00 1.045348e+02 > Error: 2.686161e-02 7.309474e-01 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 < Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 0 C -1.885291e-05 3.785092e-02 -2.103211e-06 -9.976528e-06 2.002984e-02 -1.112971e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843373e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494331e-06 1.862281e+00 -1.045779e+00 -5.024184e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -1.144454e-03 3.590468e-03 -1.311414e-04 -9.536017e-02 2.991710e-01 -1.092719e-02 > Atom momenta: 1 C 2.561907e-02 -1.424356e-03 -2.417977e-05 2.134675e+00 -1.186826e-01 -2.014748e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.568994e-04 -2.473692e+00 3.017234e+00 -1.307344e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827577e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827954e-02 -2.587027e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809124e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092027e-05 1.911341e+00 -4.760024e+00 -4.242865e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 5.177743e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): 3.774511e+00 1.027105e+02 > Total: 3.826289e+00 1.041194e+02 > Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.879847e-05 3.788272e-02 -3.255681e-06 -1.523949e-05 2.004667e-02 -1.722832e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843611e-03 -3.546071e-01 1.046723e+00 9.755967e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488003e-05 1.863561e+00 -1.048967e+00 -7.874173e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 > Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 > Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) > Excitation energies: 5 5.887596e-02 1.602109e+00 9.296452e-01 (6 -> 8) > Excitation energies: 6 5.998365e-02 1.632251e+00 9.299228e-01 (6 -> 9) > Excitation energies: 7 9.497005e-02 2.584287e+00 1.975435e-02 (6 -> 7) > Excitation energies: 8 9.768628e-02 2.658200e+00 7.636450e-02 (6 -> 7) > Excitation energies: 9 1.591107e-01 4.329656e+00 8.529938e-02 (6 -> 11) > Excitation energies: 10 2.087632e-01 5.680782e+00 4.650362e-02 (6 -> 8) > Excitation energies: 11 2.103132e-01 5.722960e+00 4.840927e-02 (6 -> 9) > Excitation energies: 12 2.126298e-01 5.785998e+00 1.796922e-01 (6 -> 10) > Excitation energies: 13 2.671671e-01 7.270045e+00 9.300623e-01 (5 -> 11) > Excitation energies: 14 2.803107e-01 7.627702e+00 7.784095e-02 (5 -> 11) > Excitation energies: 15 2.833273e-01 7.709790e+00 1.588100e-01 (5 -> 11) > Excitation energies: 16 3.159194e-01 8.596674e+00 7.356052e-02 (5 -> 12) > Excitation energies: 17 3.177941e-01 8.647688e+00 9.656277e-02 (5 -> 12) > Excitation energies: 18 3.178533e-01 8.649297e+00 3.030062e-02 (5 -> 12) > Excitation energies: 19 3.197299e-01 8.700362e+00 1.073365e-01 (5 -> 12) > Excitation energies: 20 3.217752e-01 8.756019e+00 6.388891e-01 (5 -> 13) > Excitation energies: 21 3.223953e-01 8.772893e+00 8.657471e-01 (5 -> 12) > Excitation energies: 22 3.481073e-01 9.472556e+00 4.849936e-01 (6 -> 11) > Excitation energies: 23 3.686599e-01 1.003183e+01 8.287015e-01 (6 -> 12) > Excitation energies: 24 3.692683e-01 1.004838e+01 4.000241e-01 (6 -> 12) > Excitation energies: 25 3.869677e-01 1.053001e+01 8.893368e-01 (6 -> 13) > Excitation energies: 26 4.213310e-01 1.146509e+01 6.030875e-01 (6 -> 11) > Excitation energies: 27 5.119564e-01 1.393115e+01 2.773255e-01 (4 -> 11) > Excitation energies: 28 5.551814e-01 1.510737e+01 1.435211e-01 (4 -> 10) > Excitation energies: 29 5.779822e-01 1.572782e+01 9.248100e-01 (4 -> 11) > Excitation energies: 30 5.856120e-01 1.593544e+01 8.840261e-02 (4 -> 11) > Excitation energies: 31 5.865135e-01 1.595997e+01 8.439731e-02 (4 -> 11) > Excitation energies: 32 6.190540e-01 1.684545e+01 9.267197e-01 (4 -> 12) > Excitation energies: 33 6.357869e-01 1.730078e+01 9.296040e-01 (4 -> 13) > Excitation energies: 34 7.134064e-01 1.941293e+01 7.514176e-01 (3 -> 11) > Excitation energies: 35 7.187560e-01 1.955850e+01 7.502744e-01 (2 -> 11) > Excitation energies: 36 7.836695e-01 2.132490e+01 8.048448e-01 (3 -> 12) > Excitation energies: 37 7.872558e-01 2.142249e+01 8.038138e-01 (2 -> 12) > Excitation energies: 38 8.007205e-01 2.178889e+01 7.451792e-01 (3 -> 13) > Excitation energies: 39 8.063633e-01 2.194244e+01 7.438577e-01 (2 -> 13) > Excitation energies: 40 9.002344e-01 2.449682e+01 9.454814e-01 (1 -> 11) > Excitation energies: 41 9.343977e-01 2.542646e+01 9.474554e-01 (1 -> 12) > Excitation energies: 42 9.519962e-01 2.590534e+01 9.351443e-01 (1 -> 13) > Excitation energies: 43 1.009172e+00 2.746120e+01 9.744788e-01 (0 -> 7) > Excitation energies: 44 1.053129e+00 2.865734e+01 9.927699e-01 (0 -> 8) > Excitation energies: 45 1.054819e+00 2.870332e+01 9.949840e-01 (0 -> 9) > Excitation energies: 46 1.078418e+00 2.934548e+01 9.837903e-01 (0 -> 10) > Excitation energies: 47 1.425555e+00 3.879163e+01 9.858814e-01 (0 -> 11) > Excitation energies: 48 1.483321e+00 4.036354e+01 9.791960e-01 (0 -> 12) > Excitation energies: 49 1.501494e+00 4.085806e+01 9.780800e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 > Total dipole moment: 5 7.880599e+00 -1.998387e-01 -2.469337e-02 7.883171e+00 2.003049e+01 -5.079393e-01 -6.276429e-02 2.003703e+01 > Total dipole moment: 6 7.875194e+00 -2.005929e-01 -2.072090e-02 7.877775e+00 2.001675e+01 -5.098564e-01 -5.266730e-02 2.002331e+01 > Total dipole moment: 7 6.744829e+00 -1.678385e-01 -1.799216e-02 6.746941e+00 1.714365e+01 -4.266029e-01 -4.573152e-02 1.714902e+01 > Total dipole moment: 8 6.750913e+00 -1.682148e-01 -1.798830e-02 6.753032e+00 1.715911e+01 -4.275595e-01 -4.572171e-02 1.716450e+01 > Total dipole moment: 9 6.740537e+00 -1.706699e-01 -1.819588e-02 6.742722e+00 1.713274e+01 -4.337997e-01 -4.624933e-02 1.713829e+01 > Total dipole moment: 10 6.747050e+00 -1.679055e-01 -1.801315e-02 6.749163e+00 1.714930e+01 -4.267733e-01 -4.578486e-02 1.715467e+01 > Total dipole moment: 11 6.747392e+00 -1.679111e-01 -1.799729e-02 6.749505e+00 1.715016e+01 -4.267876e-01 -4.574456e-02 1.715553e+01 > Total dipole moment: 12 6.711361e+00 -1.755364e-01 -1.952949e-02 6.713685e+00 1.705858e+01 -4.461690e-01 -4.963902e-02 1.706449e+01 > Total dipole moment: 13 6.630794e+00 -5.286504e-01 -3.918848e-02 6.651949e+00 1.685380e+01 -1.343696e+00 -9.960721e-02 1.690757e+01 > Total dipole moment: 14 6.743638e+00 -1.701829e-01 -1.813965e-02 6.745809e+00 1.714062e+01 -4.325619e-01 -4.610640e-02 1.714614e+01 > Total dipole moment: 15 6.742841e+00 -1.760823e-01 -1.857898e-02 6.745166e+00 1.713860e+01 -4.475566e-01 -4.722308e-02 1.714450e+01 > Total dipole moment: 16 6.746986e+00 -1.704611e-01 -1.797864e-02 6.749163e+00 1.714913e+01 -4.332690e-01 -4.569716e-02 1.715466e+01 > Total dipole moment: 17 6.747752e+00 -1.721121e-01 -1.796906e-02 6.749971e+00 1.715108e+01 -4.374655e-01 -4.567279e-02 1.715672e+01 > Total dipole moment: 18 6.745786e+00 -1.680356e-01 -1.799282e-02 6.747903e+00 1.714608e+01 -4.271039e-01 -4.573320e-02 1.715146e+01 > Total dipole moment: 19 6.748190e+00 -1.736673e-01 -1.795867e-02 6.750449e+00 1.715219e+01 -4.414184e-01 -4.564641e-02 1.715793e+01 > Total dipole moment: 20 6.582934e+00 5.812348e-02 -2.343542e-02 6.583232e+00 1.673215e+01 1.477352e-01 -5.956691e-02 1.673291e+01 > Total dipole moment: 21 6.864874e+00 -5.496763e-01 -1.679676e-02 6.886866e+00 1.744877e+01 -1.397138e+00 -4.269313e-02 1.750467e+01 > Total dipole moment: 22 6.604102e+00 -1.473176e-01 -2.376959e-02 6.605787e+00 1.678596e+01 -3.744441e-01 -6.041629e-02 1.679024e+01 > Total dipole moment: 23 6.570317e+00 -5.948425e-01 -1.847828e-02 6.597215e+00 1.670008e+01 -1.511939e+00 -4.696711e-02 1.676845e+01 > Total dipole moment: 24 6.699422e+00 -2.640572e-01 -1.836694e-02 6.704649e+00 1.702824e+01 -6.711666e-01 -4.668412e-02 1.704152e+01 > Total dipole moment: 25 6.439338e+00 7.559301e-01 -1.189015e-02 6.483568e+00 1.636717e+01 1.921383e+00 -3.022175e-02 1.647959e+01 > Total dipole moment: 26 6.311470e+00 -1.782107e-01 -3.295976e-02 6.314072e+00 1.604216e+01 -4.529665e-01 -8.377536e-02 1.604877e+01 > Total dipole moment: 27 6.648578e+00 -2.032450e-01 -2.046514e-02 6.651715e+00 1.689900e+01 -5.165973e-01 -5.201721e-02 1.690698e+01 > Total dipole moment: 28 6.691655e+00 -1.897439e-01 -1.898298e-02 6.694372e+00 1.700849e+01 -4.822810e-01 -4.824992e-02 1.701540e+01 > Total dipole moment: 29 5.716931e+00 -5.255317e-01 -4.097150e-02 5.741181e+00 1.453099e+01 -1.335769e+00 -1.041392e-01 1.459263e+01 > Total dipole moment: 30 6.735121e+00 -1.712602e-01 -1.821628e-02 6.737322e+00 1.711897e+01 -4.353001e-01 -4.630118e-02 1.712457e+01 > Total dipole moment: 31 6.736112e+00 -1.708594e-01 -1.819618e-02 6.738303e+00 1.712149e+01 -4.342813e-01 -4.625009e-02 1.712706e+01 > Total dipole moment: 32 6.048444e+00 -6.537807e-01 -1.680833e-02 6.083698e+00 1.537361e+01 -1.661745e+00 -4.272253e-02 1.546322e+01 > Total dipole moment: 33 5.913928e+00 7.348104e-01 -1.065834e-02 5.959413e+00 1.503171e+01 1.867702e+00 -2.709081e-02 1.514732e+01 > Total dipole moment: 34 5.366584e+00 -5.828785e-01 -4.303114e-02 5.398317e+00 1.364050e+01 -1.481530e+00 -1.093743e-01 1.372116e+01 > Total dipole moment: 35 5.373706e+00 -5.830594e-01 -4.260825e-02 5.405413e+00 1.365860e+01 -1.481989e+00 -1.082994e-01 1.373919e+01 > Total dipole moment: 36 5.769653e+00 -6.734941e-01 -1.527535e-02 5.808849e+00 1.466500e+01 -1.711852e+00 -3.882607e-02 1.476462e+01 > Total dipole moment: 37 5.776836e+00 -6.755302e-01 -1.419560e-02 5.816216e+00 1.468325e+01 -1.717027e+00 -3.608161e-02 1.478335e+01 > Total dipole moment: 38 5.637540e+00 8.095837e-01 -8.193073e-03 5.695380e+00 1.432920e+01 2.057757e+00 -2.082472e-02 1.447621e+01 > Total dipole moment: 39 5.645997e+00 8.099188e-01 -7.794769e-03 5.703798e+00 1.435070e+01 2.058609e+00 -1.981233e-02 1.449761e+01 > Total dipole moment: 40 6.084254e+00 -5.529075e-01 -4.083518e-02 6.109462e+00 1.546464e+01 -1.405351e+00 -1.037927e-01 1.552871e+01 > Total dipole moment: 41 6.411222e+00 -6.671570e-01 -1.525184e-02 6.445859e+00 1.629570e+01 -1.695744e+00 -3.876633e-02 1.638374e+01 > Total dipole moment: 42 6.290155e+00 7.295434e-01 -9.307757e-03 6.332327e+00 1.598798e+01 1.854315e+00 -2.365796e-02 1.609517e+01 > Total dipole moment: 43 7.395921e+00 -1.739388e-01 -1.090019e-02 7.397974e+00 1.879856e+01 -4.421084e-01 -2.770552e-02 1.880378e+01 > Total dipole moment: 44 7.461946e+00 -1.853913e-01 -2.165328e-02 7.464280e+00 1.896638e+01 -4.712178e-01 -5.503717e-02 1.897231e+01 > Total dipole moment: 45 7.461919e+00 -1.864359e-01 -1.632548e-02 7.464265e+00 1.896631e+01 -4.738729e-01 -4.149525e-02 1.897227e+01 > Total dipole moment: 46 5.347845e+00 -3.320693e-01 -6.125391e-02 5.358495e+00 1.359287e+01 -8.440361e-01 -1.556919e-01 1.361994e+01 > Total dipole moment: 47 5.716303e+00 -5.913902e-01 -4.315341e-02 5.746975e+00 1.452940e+01 -1.503164e+00 -1.096851e-01 1.460736e+01 > Total dipole moment: 48 6.119648e+00 -6.856632e-01 -1.510413e-02 6.157958e+00 1.555460e+01 -1.742782e+00 -3.839087e-02 1.565197e+01 > Total dipole moment: 49 5.990327e+00 7.989989e-01 -8.406864e-03 6.043384e+00 1.522590e+01 2.030853e+00 -2.136812e-02 1.536075e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 > Electronic dipole moment: 5 7.908476e+00 -1.884863e-01 -1.055021e-02 7.910729e+00 2.010135e+01 -4.790844e-01 -2.681597e-02 2.010707e+01 > Electronic dipole moment: 6 7.903071e+00 -1.892405e-01 -6.577748e-03 7.905339e+00 2.008761e+01 -4.810015e-01 -1.671897e-02 2.009337e+01 > Electronic dipole moment: 7 6.772706e+00 -1.564861e-01 -3.849004e-03 6.774515e+00 1.721451e+01 -3.977480e-01 -9.783195e-03 1.721910e+01 > Electronic dipole moment: 8 6.778790e+00 -1.568624e-01 -3.845143e-03 6.780606e+00 1.722997e+01 -3.987046e-01 -9.773381e-03 1.723458e+01 > Electronic dipole moment: 9 6.768415e+00 -1.593175e-01 -4.052727e-03 6.770291e+00 1.720360e+01 -4.049447e-01 -1.030101e-02 1.720837e+01 > Electronic dipole moment: 10 6.774928e+00 -1.565531e-01 -3.869990e-03 6.776737e+00 1.722015e+01 -3.979184e-01 -9.836536e-03 1.722475e+01 > Electronic dipole moment: 11 6.775270e+00 -1.565587e-01 -3.854133e-03 6.777079e+00 1.722102e+01 -3.979327e-01 -9.796232e-03 1.722562e+01 > Electronic dipole moment: 12 6.739239e+00 -1.641840e-01 -5.386333e-03 6.741240e+00 1.712944e+01 -4.173141e-01 -1.369070e-02 1.713453e+01 > Electronic dipole moment: 13 6.658671e+00 -5.172980e-01 -2.504533e-02 6.678781e+00 1.692466e+01 -1.314841e+00 -6.365889e-02 1.697577e+01 > Electronic dipole moment: 14 6.771515e+00 -1.588305e-01 -3.996495e-03 6.773379e+00 1.721148e+01 -4.037070e-01 -1.015808e-02 1.721621e+01 > Electronic dipole moment: 15 6.770718e+00 -1.647299e-01 -4.435828e-03 6.772723e+00 1.720945e+01 -4.187017e-01 -1.127475e-02 1.721455e+01 > Electronic dipole moment: 16 6.774863e+00 -1.591087e-01 -3.835486e-03 6.776732e+00 1.721999e+01 -4.044141e-01 -9.748835e-03 1.722474e+01 > Electronic dipole moment: 17 6.775629e+00 -1.607598e-01 -3.825899e-03 6.777537e+00 1.722194e+01 -4.086106e-01 -9.724467e-03 1.722678e+01 > Electronic dipole moment: 18 6.773664e+00 -1.566832e-01 -3.849664e-03 6.775477e+00 1.721694e+01 -3.982490e-01 -9.784873e-03 1.722155e+01 > Electronic dipole moment: 19 6.776068e+00 -1.623149e-01 -3.815518e-03 6.778012e+00 1.722305e+01 -4.125635e-01 -9.698082e-03 1.722799e+01 > Electronic dipole moment: 20 6.610811e+00 6.947588e-02 -9.292265e-03 6.611183e+00 1.680301e+01 1.765901e-01 -2.361859e-02 1.680395e+01 > Electronic dipole moment: 21 6.892751e+00 -5.383239e-01 -2.653608e-03 6.913742e+00 1.751963e+01 -1.368283e+00 -6.744801e-03 1.757298e+01 > Electronic dipole moment: 22 6.631979e+00 -1.359652e-01 -9.626437e-03 6.633379e+00 1.685681e+01 -3.455891e-01 -2.446797e-02 1.686037e+01 > Electronic dipole moment: 23 6.598195e+00 -5.834901e-01 -4.335124e-03 6.623945e+00 1.677094e+01 -1.483084e+00 -1.101879e-02 1.683639e+01 > Electronic dipole moment: 24 6.727299e+00 -2.527048e-01 -4.223785e-03 6.732045e+00 1.709909e+01 -6.423117e-01 -1.073579e-02 1.711116e+01 > Electronic dipole moment: 25 6.467215e+00 7.672825e-01 2.253006e-03 6.512573e+00 1.643803e+01 1.950238e+00 5.726572e-03 1.655331e+01 > Electronic dipole moment: 26 6.339347e+00 -1.668583e-01 -1.881660e-02 6.341571e+00 1.611302e+01 -4.241116e-01 -4.782704e-02 1.611867e+01 > Electronic dipole moment: 27 6.676455e+00 -1.918926e-01 -6.321986e-03 6.679215e+00 1.696986e+01 -4.877424e-01 -1.606889e-02 1.697688e+01 > Electronic dipole moment: 28 6.719532e+00 -1.783915e-01 -4.839821e-03 6.721902e+00 1.707935e+01 -4.534260e-01 -1.230160e-02 1.708537e+01 > Electronic dipole moment: 29 5.744808e+00 -5.141793e-01 -2.682834e-02 5.767835e+00 1.460185e+01 -1.306914e+00 -6.819085e-02 1.466038e+01 > Electronic dipole moment: 30 6.762998e+00 -1.599078e-01 -4.073124e-03 6.764889e+00 1.718983e+01 -4.064452e-01 -1.035285e-02 1.719464e+01 > Electronic dipole moment: 31 6.763989e+00 -1.595070e-01 -4.053026e-03 6.765871e+00 1.719235e+01 -4.054264e-01 -1.030177e-02 1.719713e+01 > Electronic dipole moment: 32 6.076321e+00 -6.424283e-01 -2.665175e-03 6.110188e+00 1.544447e+01 -1.632890e+00 -6.774201e-03 1.553055e+01 > Electronic dipole moment: 33 5.941805e+00 7.461628e-01 3.484812e-03 5.988474e+00 1.510257e+01 1.896557e+00 8.857511e-03 1.522119e+01 > Electronic dipole moment: 34 5.394462e+00 -5.715261e-01 -2.888798e-02 5.424730e+00 1.371136e+01 -1.452675e+00 -7.342594e-02 1.378829e+01 > Electronic dipole moment: 35 5.401583e+00 -5.717070e-01 -2.846509e-02 5.431829e+00 1.372946e+01 -1.453134e+00 -7.235107e-02 1.380633e+01 > Electronic dipole moment: 36 5.797530e+00 -6.621417e-01 -1.132192e-03 5.835220e+00 1.473586e+01 -1.682997e+00 -2.877747e-03 1.483165e+01 > Electronic dipole moment: 37 5.804713e+00 -6.641778e-01 -5.244006e-05 5.842587e+00 1.475411e+01 -1.688172e+00 -1.332894e-04 1.485038e+01 > Electronic dipole moment: 38 5.665417e+00 8.209361e-01 5.950083e-03 5.724589e+00 1.440006e+01 2.086612e+00 1.512360e-02 1.455046e+01 > Electronic dipole moment: 39 5.673874e+00 8.212712e-01 6.348387e-03 5.733007e+00 1.442155e+01 2.087464e+00 1.613599e-02 1.457185e+01 > Electronic dipole moment: 40 6.112131e+00 -5.415551e-01 -2.669203e-02 6.136134e+00 1.553549e+01 -1.376496e+00 -6.784438e-02 1.559650e+01 > Electronic dipole moment: 41 6.439099e+00 -6.558046e-01 -1.108688e-03 6.472409e+00 1.636656e+01 -1.666889e+00 -2.818004e-03 1.645123e+01 > Electronic dipole moment: 42 6.318032e+00 7.408958e-01 4.835399e-03 6.361327e+00 1.605884e+01 1.883170e+00 1.229036e-02 1.616888e+01 > Electronic dipole moment: 43 7.423798e+00 -1.625864e-01 3.242968e-03 7.425579e+00 1.886942e+01 -4.132535e-01 8.242805e-03 1.887394e+01 > Electronic dipole moment: 44 7.489823e+00 -1.740389e-01 -7.510126e-03 7.491848e+00 1.903723e+01 -4.423629e-01 -1.908884e-02 1.904238e+01 > Electronic dipole moment: 45 7.489796e+00 -1.750835e-01 -2.182328e-03 7.491842e+00 1.903717e+01 -4.450180e-01 -5.546925e-03 1.904237e+01 > Electronic dipole moment: 46 5.375723e+00 -3.207169e-01 -4.711075e-02 5.385487e+00 1.366373e+01 -8.151812e-01 -1.197436e-01 1.368855e+01 > Electronic dipole moment: 47 5.744180e+00 -5.800378e-01 -2.901026e-02 5.773464e+00 1.460025e+01 -1.474309e+00 -7.373673e-02 1.467469e+01 > Electronic dipole moment: 48 6.147525e+00 -6.743108e-01 -9.609694e-04 6.184396e+00 1.562545e+01 -1.713927e+00 -2.442541e-03 1.571917e+01 > Electronic dipole moment: 49 6.018204e+00 8.103513e-01 5.736292e-03 6.072519e+00 1.529675e+01 2.059708e+00 1.458020e-02 1.543481e+01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 > Transition dipole moment: 0 -> 5 4.468383e-02 -8.427509e-02 -1.324498e-01 1.632234e-01 1.135750e-01 -2.142060e-01 -3.366539e-01 4.148727e-01 > Transition dipole moment: 0 -> 6 3.989390e-02 -1.370643e-01 7.482087e-02 1.611717e-01 1.014002e-01 -3.483828e-01 1.901757e-01 4.096576e-01 > Transition dipole moment: 0 -> 7 -2.601460e-02 5.491680e-04 -1.323968e-03 2.605406e-02 -6.612254e-02 1.395846e-03 -3.365192e-03 6.622283e-02 > Transition dipole moment: 0 -> 8 -1.016896e-01 9.376286e-04 8.202544e-04 1.016973e-01 -2.584693e-01 2.383215e-03 2.084879e-03 2.584887e-01 > Transition dipole moment: 0 -> 9 3.747765e-02 1.157871e-04 -9.702527e-04 3.749038e-02 9.525869e-02 2.943014e-04 -2.466137e-03 9.529107e-02 > Transition dipole moment: 0 -> 10 1.149616e-03 -2.066987e-03 -9.936273e-03 1.021389e-02 2.922034e-03 -5.253758e-03 -2.525549e-02 2.596113e-02 > Transition dipole moment: 0 -> 11 4.696921e-03 -7.243209e-03 2.968178e-03 9.128813e-03 1.193839e-02 -1.841040e-02 7.544358e-03 2.320313e-02 > Transition dipole moment: 0 -> 12 -1.874917e-03 -2.459429e-03 -4.442982e-02 4.453732e-02 -4.765565e-03 -6.251246e-03 -1.129294e-01 1.132026e-01 > Transition dipole moment: 0 -> 13 1.312345e-01 6.619821e-01 -2.686417e-02 6.753995e-01 3.335648e-01 1.682591e+00 -6.828193e-02 1.716695e+00 > Transition dipole moment: 0 -> 14 3.253351e-03 6.077499e-02 -6.379719e-03 6.119546e-02 8.269194e-03 1.544747e-01 -1.621563e-02 1.555434e-01 > Transition dipole moment: 0 -> 15 -5.724719e-03 1.314761e-01 -2.803579e-03 1.316305e-01 -1.455079e-02 3.341790e-01 -7.125989e-03 3.345715e-01 > Transition dipole moment: 0 -> 16 2.051076e-02 -8.916101e-03 2.168122e-02 3.114905e-02 5.213317e-02 -2.266247e-02 5.510817e-02 7.917301e-02 > Transition dipole moment: 0 -> 17 -2.954774e-02 8.912083e-03 2.988719e-02 4.296205e-02 -7.510287e-02 2.265226e-02 7.596567e-02 1.091987e-01 > Transition dipole moment: 0 -> 18 1.067082e-02 -4.186579e-03 7.463011e-03 1.367810e-02 2.712253e-02 -1.064123e-02 1.896909e-02 3.476627e-02 > Transition dipole moment: 0 -> 19 1.256870e-02 -7.535589e-03 2.852973e-02 3.207339e-02 3.194645e-02 -1.915356e-02 7.251535e-02 8.152245e-02 > Transition dipole moment: 0 -> 20 -1.284675e-01 2.527781e-01 -9.938813e-02 3.004641e-01 -3.265320e-01 6.424979e-01 -2.526195e-01 7.637037e-01 > Transition dipole moment: 0 -> 21 -7.445658e-02 1.006137e-01 2.518465e-01 2.812357e-01 -1.892498e-01 2.557345e-01 6.401300e-01 7.148301e-01 > Transition dipole moment: 0 -> 22 4.361174e-01 -1.060279e-01 -8.364702e-03 4.488989e-01 1.108500e+00 -2.694961e-01 -2.126096e-02 1.140988e+00 > Transition dipole moment: 0 -> 23 1.702548e-03 -2.957266e-03 1.258600e-01 1.259062e-01 4.327446e-03 -7.516622e-03 3.199042e-01 3.200218e-01 > Transition dipole moment: 0 -> 24 -2.147090e-02 4.020133e-03 8.082909e-02 8.372875e-02 -5.457360e-02 1.021816e-02 2.054471e-01 2.128173e-01 > Transition dipole moment: 0 -> 25 1.282985e-02 -8.855477e-02 -4.869266e-03 8.961173e-02 3.261023e-02 -2.250838e-01 -1.237644e-02 2.277703e-01 > Transition dipole moment: 0 -> 26 2.940891e-01 -1.220169e-01 -9.773731e-03 3.185468e-01 7.475000e-01 -3.101362e-01 -2.484235e-02 8.096653e-01 > Transition dipole moment: 0 -> 27 6.666418e-02 1.930000e-02 1.929933e-03 6.942858e-02 1.694435e-01 4.905572e-02 4.905401e-03 1.764699e-01 > Transition dipole moment: 0 -> 28 4.140630e-03 -3.219368e-03 -8.172850e-02 8.189662e-02 1.052443e-02 -8.182818e-03 -2.077332e-01 2.081605e-01 > Transition dipole moment: 0 -> 29 3.146007e-01 -1.230698e-02 4.799488e-03 3.148779e-01 7.996353e-01 -3.128123e-02 1.219908e-02 8.003399e-01 > Transition dipole moment: 0 -> 30 3.394332e-02 -3.969859e-03 -5.044838e-03 3.454503e-02 8.627534e-02 -1.009038e-02 -1.282270e-02 8.780473e-02 > Transition dipole moment: 0 -> 31 3.195489e-02 -2.593862e-03 6.280650e-03 3.266940e-02 8.122125e-02 -6.592941e-03 1.596382e-02 8.303735e-02 > Transition dipole moment: 0 -> 32 -6.072359e-03 1.086476e-04 8.119265e-02 8.141948e-02 -1.543440e-02 2.761548e-04 2.063712e-01 2.069477e-01 > Transition dipole moment: 0 -> 33 6.722702e-02 -6.986691e-02 -6.039105e-04 9.695990e-02 1.708741e-01 -1.775840e-01 -1.534988e-03 2.464475e-01 > Transition dipole moment: 0 -> 34 -5.029185e-04 5.212382e-03 -1.224217e-01 1.225337e-01 -1.278291e-03 1.324855e-02 -3.111650e-01 3.114496e-01 > Transition dipole moment: 0 -> 35 1.898517e-02 3.778666e-02 2.257171e-02 4.793486e-02 4.825550e-02 9.604413e-02 5.737157e-02 1.218383e-01 > Transition dipole moment: 0 -> 36 -6.952073e-02 -2.875791e-02 4.433735e-03 7.536450e-02 -1.767041e-01 -7.309534e-02 1.126943e-02 1.915575e-01 > Transition dipole moment: 0 -> 37 1.876986e-02 6.910946e-03 1.495958e-02 2.497715e-02 4.770825e-02 1.756588e-02 3.802348e-02 6.348560e-02 > Transition dipole moment: 0 -> 38 -7.165318e-03 3.218461e-03 4.372571e-03 8.989975e-03 -1.821242e-02 8.180513e-03 1.111397e-02 2.285024e-02 > Transition dipole moment: 0 -> 39 -3.143124e-02 1.851682e-02 -1.605903e-04 3.648042e-02 -7.989025e-02 4.706508e-02 -4.081798e-04 9.272401e-02 > Transition dipole moment: 0 -> 40 -6.745022e-01 -5.104489e-02 7.220849e-03 6.764695e-01 -1.714414e+00 -1.297432e-01 1.835357e-02 1.719414e+00 > Transition dipole moment: 0 -> 41 1.794221e-02 -1.318196e-03 -2.068115e-01 2.075925e-01 4.560455e-02 -3.350521e-03 -5.256625e-01 5.276477e-01 > Transition dipole moment: 0 -> 42 -2.423099e-01 3.052518e-01 -6.878676e-04 3.897348e-01 -6.158905e-01 7.758729e-01 -1.748385e-03 9.906073e-01 > Transition dipole moment: 0 -> 43 3.938416e-01 -1.852120e-02 -5.355830e-03 3.943133e-01 1.001046e+00 -4.707621e-02 -1.361316e-02 1.002245e+00 > Transition dipole moment: 0 -> 44 -3.787427e-03 2.723343e-02 1.485664e-01 1.510893e-01 -9.626682e-03 6.922049e-02 3.776182e-01 3.840308e-01 > Transition dipole moment: 0 -> 45 -9.265072e-03 1.481941e-01 -3.760574e-02 1.531715e-01 -2.354947e-02 3.766718e-01 -9.558428e-02 3.893233e-01 > Transition dipole moment: 0 -> 46 1.393462e-02 1.521258e-02 5.043975e-01 5.048192e-01 3.541829e-02 3.866653e-02 1.282051e+00 1.283123e+00 > Transition dipole moment: 0 -> 47 -4.298630e-01 -3.876905e-02 2.818102e-03 4.316169e-01 -1.092603e+00 -9.854112e-02 7.162902e-03 1.097061e+00 > Transition dipole moment: 0 -> 48 1.127218e-02 -7.941422e-04 -1.481988e-01 1.486290e-01 2.865104e-02 -2.018508e-03 -3.766839e-01 3.777773e-01 > Transition dipole moment: 0 -> 49 -1.226867e-01 2.085569e-01 -2.361874e-03 2.419785e-01 -3.118387e-01 5.300989e-01 -6.003286e-03 6.150482e-01 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) > Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) > Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) > Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) > Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) > Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) > Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) > Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) > Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) > Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) > Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) > Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) > Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) > Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) > Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) > Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) > Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) > Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) > Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) > Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) > Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) > Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) > Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) > Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) > Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) > Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) > Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) > Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) > Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) > Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) > Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) > Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) > Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) > Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) > Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) > Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) > Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) > Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) > Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) > Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) > Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 > Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 > Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 > Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 > Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 > Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 > Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 > Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 > Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 > Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 > Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 > Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 > Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 > Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 > Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 > Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 > Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 > Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 > Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 > Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 > Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 > Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 > Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 > Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 > Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 > Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 > Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 > Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 > Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 > Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 > Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 > Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 > Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 > Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 > Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 > Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 > Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 > Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 > Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 > Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 > Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 > Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 > Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 > Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 > Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 > Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 > Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 > Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 > Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 > Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 > Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 > Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 > Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 > Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 > Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 > Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 > Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 > Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 > Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 > Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 > Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 > Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 > Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 > Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 > Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 > Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 > Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 > Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 > Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 > Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 > Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 > Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 > Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 > Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 > Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 > Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 > Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 > Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 > Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 > Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 > Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 > Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 > Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 > Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 > Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 > Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 > Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 > Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 > Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 > Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 > Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 > Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 > Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 > Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 > Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 > Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 > Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 > Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 > Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 > Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 > Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 > Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 > Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 > Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 > Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 > Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 > Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 > Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 > Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 > Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 > Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 > Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 > Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 > Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 > Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 > Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 > Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 > Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 > Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 > Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 > Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 > Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 > Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 > Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 > Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 > Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 > Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 > Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 > Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 > Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 > Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 > Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 > Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 > Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 > Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 > Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) > Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) > Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) > Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) > Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) > Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) > Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) > Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) > Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) > Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) > Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) > Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) > Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) > Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) > Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) > Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) > Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) > Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) > Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) > Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) > Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) > Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) > Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) > Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) > Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) > Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) > Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) > Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) > Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) > Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) > Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) > Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) > Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) > Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) > Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) > Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) > Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) > Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) > Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) > Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) > Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 > Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 > Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 > Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 > Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 > Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 > Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 > Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 > Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 > Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 > Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 > Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 > Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 > Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 > Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 > Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 > Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 > Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 > Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 > Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 > Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 > Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 > Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 > Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 > Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 > Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 > Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 > Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 > Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 > Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 > Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 > Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 > Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 > Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 > Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 > Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 > Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 > Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 > Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 > Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 > Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 > Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 > Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 > Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 > Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 > Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 > Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 > Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 > Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 > Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 > Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 > Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 > Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 > Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 > Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 > Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 > Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 > Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 > Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 > Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 > Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 > Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 > Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 > Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 > Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 > Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 > Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 > Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 > Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 > Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 > Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 > Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 > Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 > Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 > Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 > Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 > Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 > Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 > Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 > Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 > Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 > Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 > Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 > Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 > Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 > Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 > Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 > Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 > Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 > Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 > Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 > Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 > Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 > Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 > Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 > Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 > Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 > Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 > Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 > Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 > Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 > Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 > Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 > Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 > Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 > Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 > Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 > Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 > Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 > Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 > Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 > Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 > Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 > Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 > Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 > Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 > Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 > Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 > Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 > Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 > Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 > Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 > Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 > Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 > Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 > Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 > Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 > Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 > Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 > Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 > Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 > Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 > Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 > Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 > Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 > Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) > Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) > Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) > Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) > Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) > Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) > Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) > Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) > Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) > Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) > Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) > Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) > Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) > Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) > Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) > Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) > Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) > Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) > Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) > Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) > Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) > Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) > Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) > Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) > Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) > Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) > Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) > Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) > Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) > Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) > Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 > Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 > Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 > Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 > Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 > Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 > Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 > Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 > Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 > Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 > Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 > Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 > Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 > Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 > Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 > Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 > Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 > Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 > Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 > Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 > Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 > Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 > Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 > Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 > Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 > Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 > Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 > Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 > Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 > Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 > Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 > Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 > Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 > Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 > Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 > Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 > Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 > Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 > Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 > Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 > Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 > Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 > Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 > Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 > Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 > Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 > Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 > Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 > Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 > Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 > Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 > Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 > Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 > Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 > Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 > Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 > Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 > Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 > Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 > Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 > Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 > Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 > Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 > Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 > Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 > Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 > Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 > Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 > Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 > Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 > Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 > Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 > Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 > Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 > Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 > Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 > Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 > Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 > Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 > Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 > Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 > Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 > Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 > Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 > Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 > Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 > Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 > Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 > Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 > Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 > Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 > Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 > Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 > Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 > Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 > Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 > Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 > Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 > Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 > Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 > Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 > Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 > Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 > Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 > Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 > Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 > Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 > Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 > Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 > Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 > Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 > Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 > Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 > Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 > Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 > Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 > Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 > Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 > Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 > Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 > Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 > Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 > Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 > Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 > Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 > Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 > Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 > Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 > Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 > Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 > Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 > Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 > Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 > Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 > Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 > Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) > Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) > Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) > Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) > Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) > Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) > Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) > Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) > Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) > Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) > Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) > Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) > Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) > Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) > Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) > Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) > Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) > Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) > Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) > Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) > Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) > Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) > Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) > Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) > Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) > Excitation energies: 43 1.004046e+00 2.732169e+01 9.723977e-01 (0 -> 7) > Excitation energies: 44 1.048663e+00 2.853579e+01 9.929090e-01 (0 -> 8) > Excitation energies: 45 1.050374e+00 2.858235e+01 9.952119e-01 (0 -> 9) > Excitation energies: 46 1.074649e+00 2.924292e+01 9.834831e-01 (0 -> 10) > Excitation energies: 47 1.422352e+00 3.870447e+01 9.856729e-01 (0 -> 11) > Excitation energies: 48 1.480180e+00 4.027806e+01 9.789759e-01 (0 -> 12) > Excitation energies: 49 1.498653e+00 4.078075e+01 9.778877e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 > Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 > Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 > Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 > Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 > Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 > Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 > Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 > Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 > Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 > Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 > Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 > Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 > Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 > Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 > Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 > Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 > Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 > Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 > Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 > Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 > Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 > Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 > Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 > Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 > Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 > Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 > Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 > Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 > Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 > Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 > Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 > Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 > Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 > Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 > Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 > Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 > Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 > Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 > Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 > Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 > Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 > Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 > Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 > Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 > Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 > Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 > Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 > Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 > Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 > Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 > Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 > Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 > Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 > Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 > Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 > Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 > Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 > Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 > Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 > Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 > Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 > Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 > Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 > Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 > Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 > Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 > Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 > Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 > Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 > Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 > Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 > Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 > Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 > Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 > Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 > Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 > Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 > Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 > Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 > Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 > Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 > Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 > Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 > Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 > Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 > Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 > Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 > Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 > Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 > Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 > Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 > Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 > Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 > Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 > Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 > Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 > Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 > Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 > Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 > Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 > Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 > Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 > Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 > Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 > Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 > Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 > Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 > Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 > Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 > Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 > Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 > Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 > Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 > Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 > Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 > Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 > Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 > Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 > Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 > Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 > Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 > Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 > Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 > Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 > Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 > Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 > Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 > Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 > Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 > Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 > Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 > Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 > Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 > Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 > Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) > Excitation energies: 5 5.887596e-02 1.602109e+00 9.296452e-01 (6 -> 8) > Excitation energies: 6 5.998365e-02 1.632251e+00 9.299228e-01 (6 -> 9) > Excitation energies: 7 9.497005e-02 2.584287e+00 1.975435e-02 (6 -> 7) > Excitation energies: 8 9.768628e-02 2.658200e+00 7.636450e-02 (6 -> 7) > Excitation energies: 9 1.591107e-01 4.329656e+00 8.529938e-02 (6 -> 11) > Excitation energies: 10 2.087632e-01 5.680782e+00 4.650362e-02 (6 -> 8) > Excitation energies: 11 2.103132e-01 5.722960e+00 4.840927e-02 (6 -> 9) > Excitation energies: 12 2.126298e-01 5.785998e+00 1.796922e-01 (6 -> 10) > Excitation energies: 13 2.671671e-01 7.270045e+00 9.300623e-01 (5 -> 11) > Excitation energies: 14 2.803107e-01 7.627702e+00 7.784095e-02 (5 -> 11) > Excitation energies: 15 2.833273e-01 7.709790e+00 1.588100e-01 (5 -> 11) > Excitation energies: 16 3.159194e-01 8.596674e+00 7.356052e-02 (5 -> 12) > Excitation energies: 17 3.177941e-01 8.647688e+00 9.656277e-02 (5 -> 12) > Excitation energies: 18 3.178533e-01 8.649297e+00 3.030062e-02 (5 -> 12) > Excitation energies: 19 3.197299e-01 8.700362e+00 1.073365e-01 (5 -> 12) > Excitation energies: 20 3.217752e-01 8.756019e+00 6.388891e-01 (5 -> 13) > Excitation energies: 21 3.223953e-01 8.772893e+00 8.657471e-01 (5 -> 12) > Excitation energies: 22 3.481073e-01 9.472556e+00 4.849936e-01 (6 -> 11) > Excitation energies: 23 3.686599e-01 1.003183e+01 8.287015e-01 (6 -> 12) > Excitation energies: 24 3.692683e-01 1.004838e+01 4.000241e-01 (6 -> 12) > Excitation energies: 25 3.869677e-01 1.053001e+01 8.893368e-01 (6 -> 13) > Excitation energies: 26 4.213310e-01 1.146509e+01 6.030875e-01 (6 -> 11) > Excitation energies: 27 5.119564e-01 1.393115e+01 2.773255e-01 (4 -> 11) > Excitation energies: 28 5.551814e-01 1.510737e+01 1.435211e-01 (4 -> 10) > Excitation energies: 29 5.779822e-01 1.572782e+01 9.248100e-01 (4 -> 11) > Excitation energies: 30 5.856120e-01 1.593544e+01 8.840261e-02 (4 -> 11) > Excitation energies: 31 5.865135e-01 1.595997e+01 8.439731e-02 (4 -> 11) > Excitation energies: 32 6.190540e-01 1.684545e+01 9.267197e-01 (4 -> 12) > Excitation energies: 33 6.357869e-01 1.730078e+01 9.296040e-01 (4 -> 13) > Excitation energies: 34 7.134064e-01 1.941293e+01 7.514176e-01 (3 -> 11) > Excitation energies: 35 7.187560e-01 1.955850e+01 7.502744e-01 (2 -> 11) > Excitation energies: 36 7.836695e-01 2.132490e+01 8.048448e-01 (3 -> 12) > Excitation energies: 37 7.872558e-01 2.142249e+01 8.038138e-01 (2 -> 12) > Excitation energies: 38 8.007205e-01 2.178889e+01 7.451792e-01 (3 -> 13) > Excitation energies: 39 8.063633e-01 2.194244e+01 7.438577e-01 (2 -> 13) > Excitation energies: 40 9.002344e-01 2.449682e+01 9.454814e-01 (1 -> 11) > Excitation energies: 41 9.343977e-01 2.542646e+01 9.474554e-01 (1 -> 12) > Excitation energies: 42 9.519962e-01 2.590534e+01 9.351443e-01 (1 -> 13) > Excitation energies: 43 1.009172e+00 2.746120e+01 9.744788e-01 (0 -> 7) > Excitation energies: 44 1.053129e+00 2.865734e+01 9.927699e-01 (0 -> 8) > Excitation energies: 45 1.054819e+00 2.870332e+01 9.949840e-01 (0 -> 9) > Excitation energies: 46 1.078418e+00 2.934548e+01 9.837903e-01 (0 -> 10) > Excitation energies: 47 1.425555e+00 3.879163e+01 9.858814e-01 (0 -> 11) > Excitation energies: 48 1.483321e+00 4.036354e+01 9.791960e-01 (0 -> 12) > Excitation energies: 49 1.501494e+00 4.085806e+01 9.780800e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 > Total dipole moment: 5 7.880599e+00 -1.998387e-01 -2.469337e-02 7.883171e+00 2.003049e+01 -5.079393e-01 -6.276429e-02 2.003703e+01 > Total dipole moment: 6 7.875194e+00 -2.005929e-01 -2.072090e-02 7.877775e+00 2.001675e+01 -5.098564e-01 -5.266730e-02 2.002331e+01 > Total dipole moment: 7 6.744829e+00 -1.678385e-01 -1.799216e-02 6.746941e+00 1.714365e+01 -4.266029e-01 -4.573152e-02 1.714902e+01 > Total dipole moment: 8 6.750913e+00 -1.682148e-01 -1.798830e-02 6.753032e+00 1.715911e+01 -4.275595e-01 -4.572171e-02 1.716450e+01 > Total dipole moment: 9 6.740537e+00 -1.706699e-01 -1.819588e-02 6.742722e+00 1.713274e+01 -4.337997e-01 -4.624933e-02 1.713829e+01 > Total dipole moment: 10 6.747050e+00 -1.679055e-01 -1.801315e-02 6.749163e+00 1.714930e+01 -4.267733e-01 -4.578486e-02 1.715467e+01 > Total dipole moment: 11 6.747392e+00 -1.679111e-01 -1.799729e-02 6.749505e+00 1.715016e+01 -4.267876e-01 -4.574456e-02 1.715553e+01 > Total dipole moment: 12 6.711361e+00 -1.755364e-01 -1.952949e-02 6.713685e+00 1.705858e+01 -4.461690e-01 -4.963902e-02 1.706449e+01 > Total dipole moment: 13 6.630794e+00 -5.286504e-01 -3.918848e-02 6.651949e+00 1.685380e+01 -1.343696e+00 -9.960721e-02 1.690757e+01 > Total dipole moment: 14 6.743638e+00 -1.701829e-01 -1.813965e-02 6.745809e+00 1.714062e+01 -4.325619e-01 -4.610640e-02 1.714614e+01 > Total dipole moment: 15 6.742841e+00 -1.760823e-01 -1.857898e-02 6.745166e+00 1.713860e+01 -4.475566e-01 -4.722308e-02 1.714450e+01 > Total dipole moment: 16 6.746986e+00 -1.704611e-01 -1.797864e-02 6.749163e+00 1.714913e+01 -4.332690e-01 -4.569716e-02 1.715466e+01 > Total dipole moment: 17 6.747752e+00 -1.721121e-01 -1.796906e-02 6.749971e+00 1.715108e+01 -4.374655e-01 -4.567279e-02 1.715672e+01 > Total dipole moment: 18 6.745786e+00 -1.680356e-01 -1.799282e-02 6.747903e+00 1.714608e+01 -4.271039e-01 -4.573320e-02 1.715146e+01 > Total dipole moment: 19 6.748190e+00 -1.736673e-01 -1.795867e-02 6.750449e+00 1.715219e+01 -4.414184e-01 -4.564641e-02 1.715793e+01 > Total dipole moment: 20 6.582934e+00 5.812348e-02 -2.343542e-02 6.583232e+00 1.673215e+01 1.477352e-01 -5.956691e-02 1.673291e+01 > Total dipole moment: 21 6.864874e+00 -5.496763e-01 -1.679676e-02 6.886866e+00 1.744877e+01 -1.397138e+00 -4.269313e-02 1.750467e+01 > Total dipole moment: 22 6.604102e+00 -1.473176e-01 -2.376959e-02 6.605787e+00 1.678596e+01 -3.744441e-01 -6.041629e-02 1.679024e+01 > Total dipole moment: 23 6.570317e+00 -5.948425e-01 -1.847828e-02 6.597215e+00 1.670008e+01 -1.511939e+00 -4.696711e-02 1.676845e+01 > Total dipole moment: 24 6.699422e+00 -2.640572e-01 -1.836694e-02 6.704649e+00 1.702824e+01 -6.711666e-01 -4.668412e-02 1.704152e+01 > Total dipole moment: 25 6.439338e+00 7.559301e-01 -1.189015e-02 6.483568e+00 1.636717e+01 1.921383e+00 -3.022175e-02 1.647959e+01 > Total dipole moment: 26 6.311470e+00 -1.782107e-01 -3.295976e-02 6.314072e+00 1.604216e+01 -4.529665e-01 -8.377536e-02 1.604877e+01 > Total dipole moment: 27 6.648578e+00 -2.032450e-01 -2.046514e-02 6.651715e+00 1.689900e+01 -5.165973e-01 -5.201721e-02 1.690698e+01 > Total dipole moment: 28 6.691655e+00 -1.897439e-01 -1.898298e-02 6.694372e+00 1.700849e+01 -4.822810e-01 -4.824992e-02 1.701540e+01 > Total dipole moment: 29 5.716931e+00 -5.255317e-01 -4.097150e-02 5.741181e+00 1.453099e+01 -1.335769e+00 -1.041392e-01 1.459263e+01 > Total dipole moment: 30 6.735121e+00 -1.712602e-01 -1.821628e-02 6.737322e+00 1.711897e+01 -4.353001e-01 -4.630118e-02 1.712457e+01 > Total dipole moment: 31 6.736112e+00 -1.708594e-01 -1.819618e-02 6.738303e+00 1.712149e+01 -4.342813e-01 -4.625009e-02 1.712706e+01 > Total dipole moment: 32 6.048444e+00 -6.537807e-01 -1.680833e-02 6.083698e+00 1.537361e+01 -1.661745e+00 -4.272253e-02 1.546322e+01 > Total dipole moment: 33 5.913928e+00 7.348104e-01 -1.065834e-02 5.959413e+00 1.503171e+01 1.867702e+00 -2.709081e-02 1.514732e+01 > Total dipole moment: 34 5.366584e+00 -5.828785e-01 -4.303114e-02 5.398317e+00 1.364050e+01 -1.481530e+00 -1.093743e-01 1.372116e+01 > Total dipole moment: 35 5.373706e+00 -5.830594e-01 -4.260825e-02 5.405413e+00 1.365860e+01 -1.481989e+00 -1.082994e-01 1.373919e+01 > Total dipole moment: 36 5.769653e+00 -6.734941e-01 -1.527535e-02 5.808849e+00 1.466500e+01 -1.711852e+00 -3.882607e-02 1.476462e+01 > Total dipole moment: 37 5.776836e+00 -6.755302e-01 -1.419560e-02 5.816216e+00 1.468325e+01 -1.717027e+00 -3.608161e-02 1.478335e+01 > Total dipole moment: 38 5.637540e+00 8.095837e-01 -8.193073e-03 5.695380e+00 1.432920e+01 2.057757e+00 -2.082472e-02 1.447621e+01 > Total dipole moment: 39 5.645997e+00 8.099188e-01 -7.794769e-03 5.703798e+00 1.435070e+01 2.058609e+00 -1.981233e-02 1.449761e+01 > Total dipole moment: 40 6.084254e+00 -5.529075e-01 -4.083518e-02 6.109462e+00 1.546464e+01 -1.405351e+00 -1.037927e-01 1.552871e+01 > Total dipole moment: 41 6.411222e+00 -6.671570e-01 -1.525184e-02 6.445859e+00 1.629570e+01 -1.695744e+00 -3.876633e-02 1.638374e+01 > Total dipole moment: 42 6.290155e+00 7.295434e-01 -9.307757e-03 6.332327e+00 1.598798e+01 1.854315e+00 -2.365796e-02 1.609517e+01 > Total dipole moment: 43 7.395921e+00 -1.739388e-01 -1.090019e-02 7.397974e+00 1.879856e+01 -4.421084e-01 -2.770552e-02 1.880378e+01 > Total dipole moment: 44 7.461946e+00 -1.853913e-01 -2.165328e-02 7.464280e+00 1.896638e+01 -4.712178e-01 -5.503717e-02 1.897231e+01 > Total dipole moment: 45 7.461919e+00 -1.864359e-01 -1.632548e-02 7.464265e+00 1.896631e+01 -4.738729e-01 -4.149525e-02 1.897227e+01 > Total dipole moment: 46 5.347845e+00 -3.320693e-01 -6.125391e-02 5.358495e+00 1.359287e+01 -8.440361e-01 -1.556919e-01 1.361994e+01 > Total dipole moment: 47 5.716303e+00 -5.913902e-01 -4.315341e-02 5.746975e+00 1.452940e+01 -1.503164e+00 -1.096851e-01 1.460736e+01 > Total dipole moment: 48 6.119648e+00 -6.856632e-01 -1.510413e-02 6.157958e+00 1.555460e+01 -1.742782e+00 -3.839087e-02 1.565197e+01 > Total dipole moment: 49 5.990327e+00 7.989989e-01 -8.406864e-03 6.043384e+00 1.522590e+01 2.030853e+00 -2.136812e-02 1.536075e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 > Electronic dipole moment: 5 7.908476e+00 -1.884863e-01 -1.055021e-02 7.910729e+00 2.010135e+01 -4.790844e-01 -2.681597e-02 2.010707e+01 > Electronic dipole moment: 6 7.903071e+00 -1.892405e-01 -6.577748e-03 7.905339e+00 2.008761e+01 -4.810015e-01 -1.671897e-02 2.009337e+01 > Electronic dipole moment: 7 6.772706e+00 -1.564861e-01 -3.849004e-03 6.774515e+00 1.721451e+01 -3.977480e-01 -9.783195e-03 1.721910e+01 > Electronic dipole moment: 8 6.778790e+00 -1.568624e-01 -3.845143e-03 6.780606e+00 1.722997e+01 -3.987046e-01 -9.773381e-03 1.723458e+01 > Electronic dipole moment: 9 6.768415e+00 -1.593175e-01 -4.052727e-03 6.770291e+00 1.720360e+01 -4.049447e-01 -1.030101e-02 1.720837e+01 > Electronic dipole moment: 10 6.774928e+00 -1.565531e-01 -3.869990e-03 6.776737e+00 1.722015e+01 -3.979184e-01 -9.836536e-03 1.722475e+01 > Electronic dipole moment: 11 6.775270e+00 -1.565587e-01 -3.854133e-03 6.777079e+00 1.722102e+01 -3.979327e-01 -9.796232e-03 1.722562e+01 > Electronic dipole moment: 12 6.739239e+00 -1.641840e-01 -5.386333e-03 6.741240e+00 1.712944e+01 -4.173141e-01 -1.369070e-02 1.713453e+01 > Electronic dipole moment: 13 6.658671e+00 -5.172980e-01 -2.504533e-02 6.678781e+00 1.692466e+01 -1.314841e+00 -6.365889e-02 1.697577e+01 > Electronic dipole moment: 14 6.771515e+00 -1.588305e-01 -3.996495e-03 6.773379e+00 1.721148e+01 -4.037070e-01 -1.015808e-02 1.721621e+01 > Electronic dipole moment: 15 6.770718e+00 -1.647299e-01 -4.435828e-03 6.772723e+00 1.720945e+01 -4.187017e-01 -1.127475e-02 1.721455e+01 > Electronic dipole moment: 16 6.774863e+00 -1.591087e-01 -3.835486e-03 6.776732e+00 1.721999e+01 -4.044141e-01 -9.748835e-03 1.722474e+01 > Electronic dipole moment: 17 6.775629e+00 -1.607598e-01 -3.825899e-03 6.777537e+00 1.722194e+01 -4.086106e-01 -9.724467e-03 1.722678e+01 > Electronic dipole moment: 18 6.773664e+00 -1.566832e-01 -3.849664e-03 6.775477e+00 1.721694e+01 -3.982490e-01 -9.784873e-03 1.722155e+01 > Electronic dipole moment: 19 6.776068e+00 -1.623149e-01 -3.815518e-03 6.778012e+00 1.722305e+01 -4.125635e-01 -9.698082e-03 1.722799e+01 > Electronic dipole moment: 20 6.610811e+00 6.947588e-02 -9.292265e-03 6.611183e+00 1.680301e+01 1.765901e-01 -2.361859e-02 1.680395e+01 > Electronic dipole moment: 21 6.892751e+00 -5.383239e-01 -2.653608e-03 6.913742e+00 1.751963e+01 -1.368283e+00 -6.744801e-03 1.757298e+01 > Electronic dipole moment: 22 6.631979e+00 -1.359652e-01 -9.626437e-03 6.633379e+00 1.685681e+01 -3.455891e-01 -2.446797e-02 1.686037e+01 > Electronic dipole moment: 23 6.598195e+00 -5.834901e-01 -4.335124e-03 6.623945e+00 1.677094e+01 -1.483084e+00 -1.101879e-02 1.683639e+01 > Electronic dipole moment: 24 6.727299e+00 -2.527048e-01 -4.223785e-03 6.732045e+00 1.709909e+01 -6.423117e-01 -1.073579e-02 1.711116e+01 > Electronic dipole moment: 25 6.467215e+00 7.672825e-01 2.253006e-03 6.512573e+00 1.643803e+01 1.950238e+00 5.726572e-03 1.655331e+01 > Electronic dipole moment: 26 6.339347e+00 -1.668583e-01 -1.881660e-02 6.341571e+00 1.611302e+01 -4.241116e-01 -4.782704e-02 1.611867e+01 > Electronic dipole moment: 27 6.676455e+00 -1.918926e-01 -6.321986e-03 6.679215e+00 1.696986e+01 -4.877424e-01 -1.606889e-02 1.697688e+01 > Electronic dipole moment: 28 6.719532e+00 -1.783915e-01 -4.839821e-03 6.721902e+00 1.707935e+01 -4.534260e-01 -1.230160e-02 1.708537e+01 > Electronic dipole moment: 29 5.744808e+00 -5.141793e-01 -2.682834e-02 5.767835e+00 1.460185e+01 -1.306914e+00 -6.819085e-02 1.466038e+01 > Electronic dipole moment: 30 6.762998e+00 -1.599078e-01 -4.073124e-03 6.764889e+00 1.718983e+01 -4.064452e-01 -1.035285e-02 1.719464e+01 > Electronic dipole moment: 31 6.763989e+00 -1.595070e-01 -4.053026e-03 6.765871e+00 1.719235e+01 -4.054264e-01 -1.030177e-02 1.719713e+01 > Electronic dipole moment: 32 6.076321e+00 -6.424283e-01 -2.665175e-03 6.110188e+00 1.544447e+01 -1.632890e+00 -6.774201e-03 1.553055e+01 > Electronic dipole moment: 33 5.941805e+00 7.461628e-01 3.484812e-03 5.988474e+00 1.510257e+01 1.896557e+00 8.857511e-03 1.522119e+01 > Electronic dipole moment: 34 5.394462e+00 -5.715261e-01 -2.888798e-02 5.424730e+00 1.371136e+01 -1.452675e+00 -7.342594e-02 1.378829e+01 > Electronic dipole moment: 35 5.401583e+00 -5.717070e-01 -2.846509e-02 5.431829e+00 1.372946e+01 -1.453134e+00 -7.235107e-02 1.380633e+01 > Electronic dipole moment: 36 5.797530e+00 -6.621417e-01 -1.132192e-03 5.835220e+00 1.473586e+01 -1.682997e+00 -2.877747e-03 1.483165e+01 > Electronic dipole moment: 37 5.804713e+00 -6.641778e-01 -5.244005e-05 5.842587e+00 1.475411e+01 -1.688172e+00 -1.332894e-04 1.485038e+01 > Electronic dipole moment: 38 5.665417e+00 8.209361e-01 5.950083e-03 5.724589e+00 1.440006e+01 2.086612e+00 1.512360e-02 1.455046e+01 > Electronic dipole moment: 39 5.673874e+00 8.212712e-01 6.348387e-03 5.733007e+00 1.442155e+01 2.087464e+00 1.613599e-02 1.457185e+01 > Electronic dipole moment: 40 6.112131e+00 -5.415551e-01 -2.669203e-02 6.136134e+00 1.553549e+01 -1.376496e+00 -6.784438e-02 1.559650e+01 > Electronic dipole moment: 41 6.439099e+00 -6.558046e-01 -1.108688e-03 6.472409e+00 1.636656e+01 -1.666889e+00 -2.818004e-03 1.645123e+01 > Electronic dipole moment: 42 6.318032e+00 7.408958e-01 4.835399e-03 6.361327e+00 1.605884e+01 1.883170e+00 1.229036e-02 1.616888e+01 > Electronic dipole moment: 43 7.423798e+00 -1.625864e-01 3.242968e-03 7.425579e+00 1.886942e+01 -4.132535e-01 8.242805e-03 1.887394e+01 > Electronic dipole moment: 44 7.489823e+00 -1.740389e-01 -7.510126e-03 7.491848e+00 1.903723e+01 -4.423629e-01 -1.908884e-02 1.904238e+01 > Electronic dipole moment: 45 7.489796e+00 -1.750835e-01 -2.182328e-03 7.491842e+00 1.903717e+01 -4.450180e-01 -5.546925e-03 1.904237e+01 > Electronic dipole moment: 46 5.375723e+00 -3.207169e-01 -4.711075e-02 5.385487e+00 1.366373e+01 -8.151812e-01 -1.197436e-01 1.368855e+01 > Electronic dipole moment: 47 5.744180e+00 -5.800378e-01 -2.901026e-02 5.773464e+00 1.460025e+01 -1.474309e+00 -7.373673e-02 1.467469e+01 > Electronic dipole moment: 48 6.147525e+00 -6.743108e-01 -9.609694e-04 6.184396e+00 1.562545e+01 -1.713927e+00 -2.442541e-03 1.571917e+01 > Electronic dipole moment: 49 6.018204e+00 8.103513e-01 5.736292e-03 6.072519e+00 1.529675e+01 2.059708e+00 1.458020e-02 1.543481e+01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 > Transition dipole moment: 0 -> 5 4.468383e-02 -8.427509e-02 -1.324498e-01 1.632234e-01 1.135750e-01 -2.142060e-01 -3.366539e-01 4.148727e-01 > Transition dipole moment: 0 -> 6 3.989390e-02 -1.370643e-01 7.482087e-02 1.611717e-01 1.014002e-01 -3.483828e-01 1.901757e-01 4.096576e-01 > Transition dipole moment: 0 -> 7 -2.601460e-02 5.491680e-04 -1.323968e-03 2.605406e-02 -6.612254e-02 1.395846e-03 -3.365192e-03 6.622283e-02 > Transition dipole moment: 0 -> 8 -1.016896e-01 9.376286e-04 8.202544e-04 1.016973e-01 -2.584693e-01 2.383215e-03 2.084879e-03 2.584887e-01 > Transition dipole moment: 0 -> 9 3.747765e-02 1.157871e-04 -9.702527e-04 3.749038e-02 9.525869e-02 2.943014e-04 -2.466137e-03 9.529107e-02 > Transition dipole moment: 0 -> 10 1.149616e-03 -2.066987e-03 -9.936273e-03 1.021389e-02 2.922034e-03 -5.253758e-03 -2.525549e-02 2.596113e-02 > Transition dipole moment: 0 -> 11 4.696921e-03 -7.243209e-03 2.968178e-03 9.128813e-03 1.193839e-02 -1.841040e-02 7.544358e-03 2.320313e-02 > Transition dipole moment: 0 -> 12 -1.874917e-03 -2.459429e-03 -4.442982e-02 4.453732e-02 -4.765565e-03 -6.251246e-03 -1.129294e-01 1.132026e-01 > Transition dipole moment: 0 -> 13 1.312345e-01 6.619821e-01 -2.686417e-02 6.753995e-01 3.335648e-01 1.682591e+00 -6.828193e-02 1.716695e+00 > Transition dipole moment: 0 -> 14 3.253351e-03 6.077499e-02 -6.379719e-03 6.119546e-02 8.269194e-03 1.544747e-01 -1.621563e-02 1.555434e-01 > Transition dipole moment: 0 -> 15 -5.724719e-03 1.314761e-01 -2.803579e-03 1.316305e-01 -1.455079e-02 3.341790e-01 -7.125989e-03 3.345715e-01 > Transition dipole moment: 0 -> 16 2.051076e-02 -8.916101e-03 2.168122e-02 3.114905e-02 5.213317e-02 -2.266247e-02 5.510817e-02 7.917301e-02 > Transition dipole moment: 0 -> 17 -2.954774e-02 8.912083e-03 2.988719e-02 4.296205e-02 -7.510287e-02 2.265226e-02 7.596567e-02 1.091987e-01 > Transition dipole moment: 0 -> 18 1.067082e-02 -4.186579e-03 7.463011e-03 1.367810e-02 2.712253e-02 -1.064123e-02 1.896909e-02 3.476627e-02 > Transition dipole moment: 0 -> 19 1.256870e-02 -7.535589e-03 2.852973e-02 3.207339e-02 3.194645e-02 -1.915356e-02 7.251535e-02 8.152245e-02 > Transition dipole moment: 0 -> 20 -1.284675e-01 2.527781e-01 -9.938813e-02 3.004641e-01 -3.265320e-01 6.424979e-01 -2.526195e-01 7.637037e-01 > Transition dipole moment: 0 -> 21 -7.445658e-02 1.006137e-01 2.518465e-01 2.812357e-01 -1.892498e-01 2.557345e-01 6.401300e-01 7.148301e-01 > Transition dipole moment: 0 -> 22 4.361174e-01 -1.060279e-01 -8.364702e-03 4.488989e-01 1.108500e+00 -2.694961e-01 -2.126096e-02 1.140988e+00 > Transition dipole moment: 0 -> 23 1.702548e-03 -2.957266e-03 1.258600e-01 1.259062e-01 4.327446e-03 -7.516622e-03 3.199042e-01 3.200218e-01 > Transition dipole moment: 0 -> 24 -2.147090e-02 4.020133e-03 8.082909e-02 8.372875e-02 -5.457360e-02 1.021816e-02 2.054471e-01 2.128173e-01 > Transition dipole moment: 0 -> 25 1.282985e-02 -8.855477e-02 -4.869266e-03 8.961173e-02 3.261023e-02 -2.250838e-01 -1.237644e-02 2.277703e-01 > Transition dipole moment: 0 -> 26 2.940891e-01 -1.220169e-01 -9.773731e-03 3.185468e-01 7.475000e-01 -3.101362e-01 -2.484235e-02 8.096653e-01 > Transition dipole moment: 0 -> 27 6.666418e-02 1.930000e-02 1.929933e-03 6.942858e-02 1.694435e-01 4.905572e-02 4.905401e-03 1.764699e-01 > Transition dipole moment: 0 -> 28 4.140630e-03 -3.219368e-03 -8.172850e-02 8.189662e-02 1.052443e-02 -8.182818e-03 -2.077332e-01 2.081605e-01 > Transition dipole moment: 0 -> 29 3.146007e-01 -1.230698e-02 4.799488e-03 3.148779e-01 7.996353e-01 -3.128123e-02 1.219908e-02 8.003399e-01 > Transition dipole moment: 0 -> 30 3.394332e-02 -3.969859e-03 -5.044838e-03 3.454503e-02 8.627534e-02 -1.009038e-02 -1.282270e-02 8.780473e-02 > Transition dipole moment: 0 -> 31 3.195489e-02 -2.593862e-03 6.280650e-03 3.266940e-02 8.122125e-02 -6.592941e-03 1.596382e-02 8.303735e-02 > Transition dipole moment: 0 -> 32 -6.072359e-03 1.086476e-04 8.119265e-02 8.141948e-02 -1.543440e-02 2.761548e-04 2.063712e-01 2.069477e-01 > Transition dipole moment: 0 -> 33 6.722702e-02 -6.986691e-02 -6.039105e-04 9.695990e-02 1.708741e-01 -1.775840e-01 -1.534988e-03 2.464475e-01 > Transition dipole moment: 0 -> 34 -5.029185e-04 5.212382e-03 -1.224217e-01 1.225337e-01 -1.278291e-03 1.324855e-02 -3.111650e-01 3.114496e-01 > Transition dipole moment: 0 -> 35 1.898517e-02 3.778666e-02 2.257171e-02 4.793486e-02 4.825550e-02 9.604413e-02 5.737157e-02 1.218383e-01 > Transition dipole moment: 0 -> 36 -6.952073e-02 -2.875791e-02 4.433735e-03 7.536450e-02 -1.767041e-01 -7.309534e-02 1.126943e-02 1.915575e-01 > Transition dipole moment: 0 -> 37 1.876986e-02 6.910946e-03 1.495958e-02 2.497715e-02 4.770825e-02 1.756588e-02 3.802348e-02 6.348560e-02 > Transition dipole moment: 0 -> 38 -7.165318e-03 3.218461e-03 4.372571e-03 8.989975e-03 -1.821242e-02 8.180513e-03 1.111397e-02 2.285024e-02 > Transition dipole moment: 0 -> 39 -3.143124e-02 1.851682e-02 -1.605903e-04 3.648042e-02 -7.989025e-02 4.706508e-02 -4.081798e-04 9.272401e-02 > Transition dipole moment: 0 -> 40 -6.745022e-01 -5.104489e-02 7.220849e-03 6.764695e-01 -1.714414e+00 -1.297432e-01 1.835357e-02 1.719414e+00 > Transition dipole moment: 0 -> 41 1.794221e-02 -1.318196e-03 -2.068115e-01 2.075925e-01 4.560455e-02 -3.350521e-03 -5.256625e-01 5.276477e-01 > Transition dipole moment: 0 -> 42 -2.423099e-01 3.052518e-01 -6.878676e-04 3.897348e-01 -6.158905e-01 7.758729e-01 -1.748385e-03 9.906073e-01 > Transition dipole moment: 0 -> 43 3.938416e-01 -1.852120e-02 -5.355830e-03 3.943133e-01 1.001046e+00 -4.707621e-02 -1.361316e-02 1.002245e+00 > Transition dipole moment: 0 -> 44 -3.787427e-03 2.723343e-02 1.485664e-01 1.510893e-01 -9.626682e-03 6.922049e-02 3.776182e-01 3.840308e-01 > Transition dipole moment: 0 -> 45 -9.265072e-03 1.481941e-01 -3.760574e-02 1.531715e-01 -2.354947e-02 3.766718e-01 -9.558428e-02 3.893233e-01 > Transition dipole moment: 0 -> 46 1.393462e-02 1.521258e-02 5.043975e-01 5.048192e-01 3.541829e-02 3.866653e-02 1.282051e+00 1.283123e+00 > Transition dipole moment: 0 -> 47 -4.298630e-01 -3.876905e-02 2.818102e-03 4.316169e-01 -1.092603e+00 -9.854112e-02 7.162902e-03 1.097061e+00 > Transition dipole moment: 0 -> 48 1.127218e-02 -7.941422e-04 -1.481988e-01 1.486290e-01 2.865104e-02 -2.018508e-03 -3.766839e-01 3.777773e-01 > Transition dipole moment: 0 -> 49 -1.226867e-01 2.085569e-01 -2.361874e-03 2.419785e-01 -3.118387e-01 5.300989e-01 -6.003286e-03 6.150482e-01 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) > Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) > Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) > Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) > Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) > Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) > Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) > Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) > Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) > Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) > Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) > Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) > Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) > Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) > Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) > Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) > Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) > Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) > Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) > Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) > Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) > Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) > Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) > Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) > Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) > Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) > Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) > Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) > Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) > Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) > Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) > Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) > Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) > Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) > Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) > Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) > Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) > Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) > Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) > Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) > Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 > Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 > Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 > Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 > Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 > Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 > Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 > Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 > Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 > Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 > Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 > Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 > Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 > Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 > Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 > Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 > Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 > Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 > Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 > Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 > Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 > Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 > Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 > Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 > Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 > Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 > Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 > Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 > Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 > Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 > Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 > Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 > Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 > Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 > Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 > Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 > Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 > Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 > Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 > Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 > Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 > Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 > Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 > Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 > Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 > Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 > Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 > Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 > Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 > Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 > Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 > Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 > Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 > Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 > Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 > Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 > Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 > Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 > Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 > Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 > Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 > Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 > Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 > Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 > Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 > Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 > Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 > Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 > Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 > Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 > Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 > Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 > Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 > Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 > Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 > Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 > Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 > Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 > Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 > Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 > Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 > Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 > Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 > Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 > Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 > Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 > Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 > Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 > Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 > Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 > Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 > Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 > Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 > Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 > Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 > Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 > Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 > Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 > Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 > Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 > Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 > Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 > Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 > Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 > Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 > Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 > Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 > Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 > Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 > Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 > Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 > Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 > Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 > Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 > Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 > Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 > Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 > Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 > Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 > Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 > Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 > Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 > Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 > Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 > Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 > Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 > Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 > Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 > Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 > Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 > Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 > Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 > Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 > Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 > Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 > Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) > Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) > Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) > Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) > Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) > Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) > Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) > Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) > Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) > Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) > Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) > Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) > Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) > Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) > Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) > Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) > Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) > Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) > Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) > Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) > Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) > Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) > Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) > Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) > Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) > Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) > Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) > Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) > Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) > Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) > Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) > Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) > Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) > Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) > Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) > Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) > Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) > Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) > Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) > Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) > Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 > Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 > Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 > Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 > Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 > Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 > Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 > Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 > Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 > Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 > Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 > Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 > Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 > Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 > Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 > Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 > Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 > Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 > Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 > Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 > Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 > Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 > Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 > Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 > Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 > Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 > Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 > Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 > Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 > Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 > Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 > Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 > Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 > Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 > Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 > Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 > Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 > Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 > Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 > Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 > Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 > Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 > Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 > Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 > Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 > Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 > Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 > Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 > Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 > Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 > Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 > Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 > Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 > Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 > Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 > Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 > Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 > Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 > Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 > Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 > Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 > Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 > Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 > Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 > Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 > Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 > Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 > Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 > Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 > Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 > Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 > Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 > Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 > Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 > Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 > Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 > Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 > Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 > Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 > Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 > Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 > Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 > Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 > Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 > Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 > Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 > Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 > Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 > Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 > Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 > Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 > Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 > Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 > Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 > Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 > Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 > Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 > Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 > Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 > Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 > Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 > Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 > Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 > Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 > Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 > Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 > Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 > Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 > Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 > Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 > Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 > Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 > Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 > Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 > Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 > Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 > Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 > Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 > Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 > Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 > Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 > Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 > Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 > Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 > Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 > Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 > Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 > Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 > Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 > Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 > Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 > Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 > Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 > Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 > Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 > Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) > Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) > Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) > Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) > Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) > Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) > Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) > Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) > Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) > Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) > Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) > Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) > Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) > Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) > Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) > Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) > Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) > Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) > Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) > Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) > Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) > Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) > Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) > Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) > Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) > Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) > Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) > Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) > Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) > Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) > Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 > Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 > Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 > Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 > Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 > Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 > Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 > Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 > Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 > Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 > Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 > Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 > Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 > Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 > Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 > Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 > Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 > Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 > Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 > Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 > Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 > Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 > Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 > Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 > Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 > Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 > Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 > Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 > Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 > Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 > Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 > Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 > Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 > Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 > Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 > Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 > Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 > Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 > Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 > Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 > Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 > Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 > Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 > Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 > Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 > Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 > Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 > Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 > Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 > Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 > Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 > Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 > Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 > Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 > Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 > Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 > Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 > Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 > Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 > Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 > Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 > Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 > Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 > Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 > Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 > Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 > Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 > Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 > Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 > Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 > Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 > Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 > Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 > Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 > Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 > Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 > Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 > Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 > Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 > Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 > Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 > Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 > Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 > Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 > Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 > Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 > Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 > Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 > Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 > Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 > Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 > Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 > Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 > Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 > Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 > Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 > Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 > Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 > Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 > Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 > Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 > Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 > Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 > Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 > Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 > Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 > Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 > Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 > Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 > Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 > Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 > Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 > Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 > Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 > Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 > Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 > Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 > Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 > Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 > Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 > Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 > Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 > Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 > Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 > Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 > Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 > Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 > Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 > Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 > Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 > Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 > Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 > Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 > Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 > Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 > Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) > Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) > Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) > Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) > Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) > Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) > Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) > Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) > Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) > Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) > Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) > Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) > Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) > Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) > Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) > Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) > Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) > Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) > Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) > Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) > Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) > Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) > Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) > Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) > Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) > Excitation energies: 43 1.004046e+00 2.732169e+01 9.723977e-01 (0 -> 7) > Excitation energies: 44 1.048663e+00 2.853579e+01 9.929090e-01 (0 -> 8) > Excitation energies: 45 1.050374e+00 2.858235e+01 9.952119e-01 (0 -> 9) > Excitation energies: 46 1.074649e+00 2.924292e+01 9.834831e-01 (0 -> 10) > Excitation energies: 47 1.422352e+00 3.870447e+01 9.856729e-01 (0 -> 11) > Excitation energies: 48 1.480180e+00 4.027806e+01 9.789759e-01 (0 -> 12) > Excitation energies: 49 1.498653e+00 4.078075e+01 9.778877e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 > Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 > Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 > Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 > Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 > Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 > Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 > Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 > Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 > Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 > Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 > Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 > Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 > Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 > Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 > Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 > Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 > Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 > Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 > Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 > Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 > Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 > Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 > Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 > Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 > Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 > Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 > Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 > Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 > Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 > Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 > Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 > Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 > Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 > Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 > Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 > Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 > Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 > Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 > Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 > Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 > Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 > Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 > Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 > Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 > Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 > Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 > Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 > Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 > Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 > Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 > Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 > Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 > Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 > Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 > Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 > Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 > Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 > Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 > Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 > Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 > Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 > Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 > Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 > Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 > Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 > Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 > Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 > Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 > Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 > Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 > Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 > Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 > Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 > Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 > Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 > Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 > Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 > Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 > Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 > Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 > Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 > Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 > Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 > Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 > Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 > Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 > Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 > Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 > Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 > Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 > Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 > Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 > Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 > Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 > Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 > Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 > Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 > Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 > Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 > Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 > Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 > Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 > Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 > Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 > Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 > Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 > Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 > Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 > Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 > Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 > Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 > Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 > Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 > Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 > Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 > Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 > Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 > Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 > Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 > Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 > Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 > Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 > Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 > Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 > Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 > Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 > Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 > Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 > Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 > Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 > Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 > Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 > Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 > Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 > Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) > Excitation energies: 5 5.887596e-02 1.602109e+00 9.296452e-01 (6 -> 8) > Excitation energies: 6 5.998365e-02 1.632251e+00 9.299228e-01 (6 -> 9) > Excitation energies: 7 9.497005e-02 2.584287e+00 1.975435e-02 (6 -> 7) > Excitation energies: 8 9.768628e-02 2.658200e+00 7.636450e-02 (6 -> 7) > Excitation energies: 9 1.591107e-01 4.329656e+00 8.529938e-02 (6 -> 11) > Excitation energies: 10 2.087632e-01 5.680782e+00 4.650362e-02 (6 -> 8) > Excitation energies: 11 2.103132e-01 5.722960e+00 4.840927e-02 (6 -> 9) > Excitation energies: 12 2.126298e-01 5.785998e+00 1.796922e-01 (6 -> 10) > Excitation energies: 13 2.671671e-01 7.270045e+00 9.300623e-01 (5 -> 11) > Excitation energies: 14 2.803107e-01 7.627702e+00 7.784095e-02 (5 -> 11) > Excitation energies: 15 2.833273e-01 7.709790e+00 1.588100e-01 (5 -> 11) > Excitation energies: 16 3.159194e-01 8.596674e+00 7.356052e-02 (5 -> 12) > Excitation energies: 17 3.177941e-01 8.647688e+00 9.656277e-02 (5 -> 12) > Excitation energies: 18 3.178533e-01 8.649297e+00 3.030062e-02 (5 -> 12) > Excitation energies: 19 3.197299e-01 8.700362e+00 1.073365e-01 (5 -> 12) > Excitation energies: 20 3.217752e-01 8.756019e+00 6.388891e-01 (5 -> 13) > Excitation energies: 21 3.223953e-01 8.772893e+00 8.657471e-01 (5 -> 12) > Excitation energies: 22 3.481073e-01 9.472556e+00 4.849936e-01 (6 -> 11) > Excitation energies: 23 3.686599e-01 1.003183e+01 8.287015e-01 (6 -> 12) > Excitation energies: 24 3.692683e-01 1.004838e+01 4.000241e-01 (6 -> 12) > Excitation energies: 25 3.869677e-01 1.053001e+01 8.893368e-01 (6 -> 13) > Excitation energies: 26 4.213310e-01 1.146509e+01 6.030875e-01 (6 -> 11) > Excitation energies: 27 5.119564e-01 1.393115e+01 2.773255e-01 (4 -> 11) > Excitation energies: 28 5.551814e-01 1.510737e+01 1.435211e-01 (4 -> 10) > Excitation energies: 29 5.779822e-01 1.572782e+01 9.248100e-01 (4 -> 11) > Excitation energies: 30 5.856120e-01 1.593544e+01 8.840261e-02 (4 -> 11) > Excitation energies: 31 5.865135e-01 1.595997e+01 8.439731e-02 (4 -> 11) > Excitation energies: 32 6.190540e-01 1.684545e+01 9.267197e-01 (4 -> 12) > Excitation energies: 33 6.357869e-01 1.730078e+01 9.296040e-01 (4 -> 13) > Excitation energies: 34 7.134064e-01 1.941293e+01 7.514176e-01 (3 -> 11) > Excitation energies: 35 7.187560e-01 1.955850e+01 7.502744e-01 (2 -> 11) > Excitation energies: 36 7.836695e-01 2.132490e+01 8.048448e-01 (3 -> 12) > Excitation energies: 37 7.872558e-01 2.142249e+01 8.038138e-01 (2 -> 12) > Excitation energies: 38 8.007205e-01 2.178889e+01 7.451792e-01 (3 -> 13) > Excitation energies: 39 8.063633e-01 2.194244e+01 7.438577e-01 (2 -> 13) > Excitation energies: 40 9.002344e-01 2.449682e+01 9.454814e-01 (1 -> 11) > Excitation energies: 41 9.343977e-01 2.542646e+01 9.474554e-01 (1 -> 12) > Excitation energies: 42 9.519962e-01 2.590534e+01 9.351443e-01 (1 -> 13) > Excitation energies: 43 1.009172e+00 2.746120e+01 9.744788e-01 (0 -> 7) > Excitation energies: 44 1.053129e+00 2.865734e+01 9.927699e-01 (0 -> 8) > Excitation energies: 45 1.054819e+00 2.870332e+01 9.949840e-01 (0 -> 9) > Excitation energies: 46 1.078418e+00 2.934548e+01 9.837903e-01 (0 -> 10) > Excitation energies: 47 1.425555e+00 3.879163e+01 9.858814e-01 (0 -> 11) > Excitation energies: 48 1.483321e+00 4.036354e+01 9.791960e-01 (0 -> 12) > Excitation energies: 49 1.501494e+00 4.085806e+01 9.780800e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 > Total dipole moment: 5 7.880599e+00 -1.998387e-01 -2.469337e-02 7.883171e+00 2.003049e+01 -5.079393e-01 -6.276429e-02 2.003703e+01 > Total dipole moment: 6 7.875194e+00 -2.005929e-01 -2.072090e-02 7.877775e+00 2.001675e+01 -5.098564e-01 -5.266730e-02 2.002331e+01 > Total dipole moment: 7 6.744829e+00 -1.678385e-01 -1.799216e-02 6.746941e+00 1.714365e+01 -4.266029e-01 -4.573152e-02 1.714902e+01 > Total dipole moment: 8 6.750913e+00 -1.682148e-01 -1.798830e-02 6.753032e+00 1.715911e+01 -4.275595e-01 -4.572171e-02 1.716450e+01 > Total dipole moment: 9 6.740537e+00 -1.706699e-01 -1.819588e-02 6.742722e+00 1.713274e+01 -4.337997e-01 -4.624933e-02 1.713829e+01 > Total dipole moment: 10 6.747050e+00 -1.679055e-01 -1.801315e-02 6.749163e+00 1.714930e+01 -4.267733e-01 -4.578486e-02 1.715467e+01 > Total dipole moment: 11 6.747392e+00 -1.679111e-01 -1.799729e-02 6.749505e+00 1.715016e+01 -4.267876e-01 -4.574456e-02 1.715553e+01 > Total dipole moment: 12 6.711361e+00 -1.755364e-01 -1.952949e-02 6.713685e+00 1.705858e+01 -4.461690e-01 -4.963902e-02 1.706449e+01 > Total dipole moment: 13 6.630794e+00 -5.286504e-01 -3.918848e-02 6.651949e+00 1.685380e+01 -1.343696e+00 -9.960721e-02 1.690757e+01 > Total dipole moment: 14 6.743638e+00 -1.701829e-01 -1.813965e-02 6.745809e+00 1.714062e+01 -4.325619e-01 -4.610640e-02 1.714614e+01 > Total dipole moment: 15 6.742841e+00 -1.760823e-01 -1.857898e-02 6.745166e+00 1.713860e+01 -4.475566e-01 -4.722308e-02 1.714450e+01 > Total dipole moment: 16 6.746986e+00 -1.704611e-01 -1.797864e-02 6.749163e+00 1.714913e+01 -4.332690e-01 -4.569716e-02 1.715466e+01 > Total dipole moment: 17 6.747752e+00 -1.721121e-01 -1.796906e-02 6.749971e+00 1.715108e+01 -4.374655e-01 -4.567279e-02 1.715672e+01 > Total dipole moment: 18 6.745786e+00 -1.680356e-01 -1.799282e-02 6.747903e+00 1.714608e+01 -4.271039e-01 -4.573320e-02 1.715146e+01 > Total dipole moment: 19 6.748190e+00 -1.736673e-01 -1.795867e-02 6.750449e+00 1.715219e+01 -4.414184e-01 -4.564641e-02 1.715793e+01 > Total dipole moment: 20 6.582934e+00 5.812348e-02 -2.343542e-02 6.583232e+00 1.673215e+01 1.477352e-01 -5.956691e-02 1.673291e+01 > Total dipole moment: 21 6.864874e+00 -5.496763e-01 -1.679676e-02 6.886866e+00 1.744877e+01 -1.397138e+00 -4.269313e-02 1.750467e+01 > Total dipole moment: 22 6.604102e+00 -1.473176e-01 -2.376959e-02 6.605787e+00 1.678596e+01 -3.744441e-01 -6.041629e-02 1.679024e+01 > Total dipole moment: 23 6.570317e+00 -5.948425e-01 -1.847828e-02 6.597215e+00 1.670008e+01 -1.511939e+00 -4.696711e-02 1.676845e+01 > Total dipole moment: 24 6.699422e+00 -2.640572e-01 -1.836694e-02 6.704649e+00 1.702824e+01 -6.711666e-01 -4.668412e-02 1.704152e+01 > Total dipole moment: 25 6.439338e+00 7.559301e-01 -1.189015e-02 6.483568e+00 1.636717e+01 1.921383e+00 -3.022175e-02 1.647959e+01 > Total dipole moment: 26 6.311470e+00 -1.782107e-01 -3.295976e-02 6.314072e+00 1.604216e+01 -4.529665e-01 -8.377536e-02 1.604877e+01 > Total dipole moment: 27 6.648578e+00 -2.032450e-01 -2.046514e-02 6.651715e+00 1.689900e+01 -5.165973e-01 -5.201721e-02 1.690698e+01 > Total dipole moment: 28 6.691655e+00 -1.897439e-01 -1.898298e-02 6.694372e+00 1.700849e+01 -4.822810e-01 -4.824992e-02 1.701540e+01 > Total dipole moment: 29 5.716931e+00 -5.255317e-01 -4.097150e-02 5.741181e+00 1.453099e+01 -1.335769e+00 -1.041392e-01 1.459263e+01 > Total dipole moment: 30 6.735121e+00 -1.712602e-01 -1.821628e-02 6.737322e+00 1.711897e+01 -4.353001e-01 -4.630118e-02 1.712457e+01 > Total dipole moment: 31 6.736112e+00 -1.708594e-01 -1.819618e-02 6.738303e+00 1.712149e+01 -4.342813e-01 -4.625009e-02 1.712706e+01 > Total dipole moment: 32 6.048444e+00 -6.537807e-01 -1.680833e-02 6.083698e+00 1.537361e+01 -1.661745e+00 -4.272253e-02 1.546322e+01 > Total dipole moment: 33 5.913928e+00 7.348104e-01 -1.065834e-02 5.959413e+00 1.503171e+01 1.867702e+00 -2.709081e-02 1.514732e+01 > Total dipole moment: 34 5.366584e+00 -5.828785e-01 -4.303114e-02 5.398317e+00 1.364050e+01 -1.481530e+00 -1.093743e-01 1.372116e+01 > Total dipole moment: 35 5.373706e+00 -5.830594e-01 -4.260825e-02 5.405413e+00 1.365860e+01 -1.481989e+00 -1.082994e-01 1.373919e+01 > Total dipole moment: 36 5.769653e+00 -6.734941e-01 -1.527535e-02 5.808849e+00 1.466500e+01 -1.711852e+00 -3.882607e-02 1.476462e+01 > Total dipole moment: 37 5.776836e+00 -6.755302e-01 -1.419560e-02 5.816216e+00 1.468325e+01 -1.717027e+00 -3.608161e-02 1.478335e+01 > Total dipole moment: 38 5.637540e+00 8.095837e-01 -8.193073e-03 5.695380e+00 1.432920e+01 2.057757e+00 -2.082472e-02 1.447621e+01 > Total dipole moment: 39 5.645997e+00 8.099188e-01 -7.794769e-03 5.703798e+00 1.435070e+01 2.058609e+00 -1.981233e-02 1.449761e+01 > Total dipole moment: 40 6.084254e+00 -5.529075e-01 -4.083518e-02 6.109462e+00 1.546464e+01 -1.405351e+00 -1.037927e-01 1.552871e+01 > Total dipole moment: 41 6.411222e+00 -6.671570e-01 -1.525184e-02 6.445859e+00 1.629570e+01 -1.695744e+00 -3.876633e-02 1.638374e+01 > Total dipole moment: 42 6.290155e+00 7.295434e-01 -9.307757e-03 6.332327e+00 1.598798e+01 1.854315e+00 -2.365796e-02 1.609517e+01 > Total dipole moment: 43 7.395921e+00 -1.739388e-01 -1.090019e-02 7.397974e+00 1.879856e+01 -4.421084e-01 -2.770552e-02 1.880378e+01 > Total dipole moment: 44 7.461946e+00 -1.853913e-01 -2.165328e-02 7.464280e+00 1.896638e+01 -4.712178e-01 -5.503717e-02 1.897231e+01 > Total dipole moment: 45 7.461919e+00 -1.864359e-01 -1.632548e-02 7.464265e+00 1.896631e+01 -4.738729e-01 -4.149525e-02 1.897227e+01 > Total dipole moment: 46 5.347845e+00 -3.320693e-01 -6.125391e-02 5.358495e+00 1.359287e+01 -8.440361e-01 -1.556919e-01 1.361994e+01 > Total dipole moment: 47 5.716303e+00 -5.913902e-01 -4.315341e-02 5.746975e+00 1.452940e+01 -1.503164e+00 -1.096851e-01 1.460736e+01 > Total dipole moment: 48 6.119648e+00 -6.856632e-01 -1.510413e-02 6.157958e+00 1.555460e+01 -1.742782e+00 -3.839087e-02 1.565197e+01 > Total dipole moment: 49 5.990327e+00 7.989989e-01 -8.406864e-03 6.043384e+00 1.522590e+01 2.030853e+00 -2.136812e-02 1.536075e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 > Electronic dipole moment: 5 7.908476e+00 -1.884863e-01 -1.055021e-02 7.910729e+00 2.010135e+01 -4.790844e-01 -2.681597e-02 2.010707e+01 > Electronic dipole moment: 6 7.903071e+00 -1.892405e-01 -6.577748e-03 7.905339e+00 2.008761e+01 -4.810015e-01 -1.671897e-02 2.009337e+01 > Electronic dipole moment: 7 6.772706e+00 -1.564861e-01 -3.849004e-03 6.774515e+00 1.721451e+01 -3.977480e-01 -9.783195e-03 1.721910e+01 > Electronic dipole moment: 8 6.778790e+00 -1.568624e-01 -3.845143e-03 6.780606e+00 1.722997e+01 -3.987046e-01 -9.773381e-03 1.723458e+01 > Electronic dipole moment: 9 6.768415e+00 -1.593175e-01 -4.052727e-03 6.770291e+00 1.720360e+01 -4.049447e-01 -1.030101e-02 1.720837e+01 > Electronic dipole moment: 10 6.774928e+00 -1.565531e-01 -3.869990e-03 6.776737e+00 1.722015e+01 -3.979184e-01 -9.836536e-03 1.722475e+01 > Electronic dipole moment: 11 6.775270e+00 -1.565587e-01 -3.854133e-03 6.777079e+00 1.722102e+01 -3.979327e-01 -9.796232e-03 1.722562e+01 > Electronic dipole moment: 12 6.739239e+00 -1.641840e-01 -5.386333e-03 6.741240e+00 1.712944e+01 -4.173141e-01 -1.369070e-02 1.713453e+01 > Electronic dipole moment: 13 6.658671e+00 -5.172980e-01 -2.504533e-02 6.678781e+00 1.692466e+01 -1.314841e+00 -6.365889e-02 1.697577e+01 > Electronic dipole moment: 14 6.771515e+00 -1.588305e-01 -3.996495e-03 6.773379e+00 1.721148e+01 -4.037070e-01 -1.015808e-02 1.721621e+01 > Electronic dipole moment: 15 6.770718e+00 -1.647299e-01 -4.435828e-03 6.772723e+00 1.720945e+01 -4.187017e-01 -1.127475e-02 1.721455e+01 > Electronic dipole moment: 16 6.774863e+00 -1.591087e-01 -3.835486e-03 6.776732e+00 1.721999e+01 -4.044141e-01 -9.748835e-03 1.722474e+01 > Electronic dipole moment: 17 6.775629e+00 -1.607598e-01 -3.825899e-03 6.777537e+00 1.722194e+01 -4.086106e-01 -9.724467e-03 1.722678e+01 > Electronic dipole moment: 18 6.773664e+00 -1.566832e-01 -3.849664e-03 6.775477e+00 1.721694e+01 -3.982490e-01 -9.784873e-03 1.722155e+01 > Electronic dipole moment: 19 6.776068e+00 -1.623149e-01 -3.815518e-03 6.778012e+00 1.722305e+01 -4.125635e-01 -9.698082e-03 1.722799e+01 > Electronic dipole moment: 20 6.610811e+00 6.947588e-02 -9.292265e-03 6.611183e+00 1.680301e+01 1.765901e-01 -2.361859e-02 1.680395e+01 > Electronic dipole moment: 21 6.892751e+00 -5.383239e-01 -2.653608e-03 6.913742e+00 1.751963e+01 -1.368283e+00 -6.744801e-03 1.757298e+01 > Electronic dipole moment: 22 6.631979e+00 -1.359652e-01 -9.626437e-03 6.633379e+00 1.685681e+01 -3.455891e-01 -2.446797e-02 1.686037e+01 > Electronic dipole moment: 23 6.598195e+00 -5.834901e-01 -4.335124e-03 6.623945e+00 1.677094e+01 -1.483084e+00 -1.101879e-02 1.683639e+01 > Electronic dipole moment: 24 6.727299e+00 -2.527048e-01 -4.223785e-03 6.732045e+00 1.709909e+01 -6.423117e-01 -1.073579e-02 1.711116e+01 > Electronic dipole moment: 25 6.467215e+00 7.672825e-01 2.253006e-03 6.512573e+00 1.643803e+01 1.950238e+00 5.726572e-03 1.655331e+01 > Electronic dipole moment: 26 6.339347e+00 -1.668583e-01 -1.881660e-02 6.341571e+00 1.611302e+01 -4.241116e-01 -4.782704e-02 1.611867e+01 > Electronic dipole moment: 27 6.676455e+00 -1.918926e-01 -6.321986e-03 6.679215e+00 1.696986e+01 -4.877424e-01 -1.606889e-02 1.697688e+01 > Electronic dipole moment: 28 6.719532e+00 -1.783915e-01 -4.839821e-03 6.721902e+00 1.707935e+01 -4.534260e-01 -1.230160e-02 1.708537e+01 > Electronic dipole moment: 29 5.744808e+00 -5.141793e-01 -2.682834e-02 5.767835e+00 1.460185e+01 -1.306914e+00 -6.819085e-02 1.466038e+01 > Electronic dipole moment: 30 6.762998e+00 -1.599078e-01 -4.073124e-03 6.764889e+00 1.718983e+01 -4.064452e-01 -1.035285e-02 1.719464e+01 > Electronic dipole moment: 31 6.763989e+00 -1.595070e-01 -4.053026e-03 6.765871e+00 1.719235e+01 -4.054264e-01 -1.030177e-02 1.719713e+01 > Electronic dipole moment: 32 6.076321e+00 -6.424283e-01 -2.665175e-03 6.110188e+00 1.544447e+01 -1.632890e+00 -6.774201e-03 1.553055e+01 > Electronic dipole moment: 33 5.941805e+00 7.461628e-01 3.484812e-03 5.988474e+00 1.510257e+01 1.896557e+00 8.857511e-03 1.522119e+01 > Electronic dipole moment: 34 5.394462e+00 -5.715261e-01 -2.888798e-02 5.424730e+00 1.371136e+01 -1.452675e+00 -7.342594e-02 1.378829e+01 > Electronic dipole moment: 35 5.401583e+00 -5.717070e-01 -2.846509e-02 5.431829e+00 1.372946e+01 -1.453134e+00 -7.235107e-02 1.380633e+01 > Electronic dipole moment: 36 5.797530e+00 -6.621417e-01 -1.132192e-03 5.835220e+00 1.473586e+01 -1.682997e+00 -2.877747e-03 1.483165e+01 > Electronic dipole moment: 37 5.804713e+00 -6.641778e-01 -5.244005e-05 5.842587e+00 1.475411e+01 -1.688172e+00 -1.332894e-04 1.485038e+01 > Electronic dipole moment: 38 5.665417e+00 8.209361e-01 5.950083e-03 5.724589e+00 1.440006e+01 2.086612e+00 1.512360e-02 1.455046e+01 > Electronic dipole moment: 39 5.673874e+00 8.212712e-01 6.348387e-03 5.733007e+00 1.442155e+01 2.087464e+00 1.613599e-02 1.457185e+01 > Electronic dipole moment: 40 6.112131e+00 -5.415551e-01 -2.669203e-02 6.136134e+00 1.553549e+01 -1.376496e+00 -6.784438e-02 1.559650e+01 > Electronic dipole moment: 41 6.439099e+00 -6.558046e-01 -1.108688e-03 6.472409e+00 1.636656e+01 -1.666889e+00 -2.818004e-03 1.645123e+01 > Electronic dipole moment: 42 6.318032e+00 7.408958e-01 4.835399e-03 6.361327e+00 1.605884e+01 1.883170e+00 1.229036e-02 1.616888e+01 > Electronic dipole moment: 43 7.423798e+00 -1.625864e-01 3.242968e-03 7.425579e+00 1.886942e+01 -4.132535e-01 8.242805e-03 1.887394e+01 > Electronic dipole moment: 44 7.489823e+00 -1.740389e-01 -7.510126e-03 7.491848e+00 1.903723e+01 -4.423629e-01 -1.908884e-02 1.904238e+01 > Electronic dipole moment: 45 7.489796e+00 -1.750835e-01 -2.182328e-03 7.491842e+00 1.903717e+01 -4.450180e-01 -5.546925e-03 1.904237e+01 > Electronic dipole moment: 46 5.375723e+00 -3.207169e-01 -4.711075e-02 5.385487e+00 1.366373e+01 -8.151812e-01 -1.197436e-01 1.368855e+01 > Electronic dipole moment: 47 5.744180e+00 -5.800378e-01 -2.901026e-02 5.773464e+00 1.460025e+01 -1.474309e+00 -7.373673e-02 1.467469e+01 > Electronic dipole moment: 48 6.147525e+00 -6.743108e-01 -9.609694e-04 6.184396e+00 1.562545e+01 -1.713927e+00 -2.442541e-03 1.571917e+01 > Electronic dipole moment: 49 6.018204e+00 8.103513e-01 5.736292e-03 6.072519e+00 1.529675e+01 2.059708e+00 1.458020e-02 1.543481e+01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 > Transition dipole moment: 0 -> 5 4.468383e-02 -8.427509e-02 -1.324498e-01 1.632234e-01 1.135750e-01 -2.142060e-01 -3.366539e-01 4.148727e-01 > Transition dipole moment: 0 -> 6 3.989390e-02 -1.370643e-01 7.482087e-02 1.611717e-01 1.014002e-01 -3.483828e-01 1.901757e-01 4.096576e-01 > Transition dipole moment: 0 -> 7 -2.601460e-02 5.491680e-04 -1.323968e-03 2.605406e-02 -6.612254e-02 1.395846e-03 -3.365192e-03 6.622283e-02 > Transition dipole moment: 0 -> 8 -1.016896e-01 9.376286e-04 8.202544e-04 1.016973e-01 -2.584693e-01 2.383215e-03 2.084879e-03 2.584887e-01 > Transition dipole moment: 0 -> 9 3.747765e-02 1.157871e-04 -9.702527e-04 3.749038e-02 9.525869e-02 2.943014e-04 -2.466137e-03 9.529107e-02 > Transition dipole moment: 0 -> 10 1.149616e-03 -2.066987e-03 -9.936273e-03 1.021389e-02 2.922034e-03 -5.253758e-03 -2.525549e-02 2.596113e-02 > Transition dipole moment: 0 -> 11 4.696921e-03 -7.243209e-03 2.968178e-03 9.128813e-03 1.193839e-02 -1.841040e-02 7.544358e-03 2.320313e-02 > Transition dipole moment: 0 -> 12 -1.874917e-03 -2.459429e-03 -4.442982e-02 4.453732e-02 -4.765565e-03 -6.251246e-03 -1.129294e-01 1.132026e-01 > Transition dipole moment: 0 -> 13 1.312345e-01 6.619821e-01 -2.686417e-02 6.753995e-01 3.335648e-01 1.682591e+00 -6.828193e-02 1.716695e+00 > Transition dipole moment: 0 -> 14 3.253351e-03 6.077499e-02 -6.379719e-03 6.119546e-02 8.269194e-03 1.544747e-01 -1.621563e-02 1.555434e-01 > Transition dipole moment: 0 -> 15 -5.724719e-03 1.314761e-01 -2.803579e-03 1.316305e-01 -1.455079e-02 3.341790e-01 -7.125989e-03 3.345715e-01 > Transition dipole moment: 0 -> 16 2.051076e-02 -8.916101e-03 2.168122e-02 3.114905e-02 5.213317e-02 -2.266247e-02 5.510817e-02 7.917301e-02 > Transition dipole moment: 0 -> 17 -2.954774e-02 8.912083e-03 2.988719e-02 4.296205e-02 -7.510287e-02 2.265226e-02 7.596567e-02 1.091987e-01 > Transition dipole moment: 0 -> 18 1.067082e-02 -4.186579e-03 7.463011e-03 1.367810e-02 2.712253e-02 -1.064123e-02 1.896909e-02 3.476627e-02 > Transition dipole moment: 0 -> 19 1.256870e-02 -7.535589e-03 2.852973e-02 3.207339e-02 3.194645e-02 -1.915356e-02 7.251535e-02 8.152245e-02 > Transition dipole moment: 0 -> 20 -1.284675e-01 2.527781e-01 -9.938813e-02 3.004641e-01 -3.265320e-01 6.424979e-01 -2.526195e-01 7.637037e-01 > Transition dipole moment: 0 -> 21 -7.445658e-02 1.006137e-01 2.518465e-01 2.812357e-01 -1.892498e-01 2.557345e-01 6.401300e-01 7.148301e-01 > Transition dipole moment: 0 -> 22 4.361174e-01 -1.060279e-01 -8.364702e-03 4.488989e-01 1.108500e+00 -2.694961e-01 -2.126096e-02 1.140988e+00 > Transition dipole moment: 0 -> 23 1.702548e-03 -2.957266e-03 1.258600e-01 1.259062e-01 4.327446e-03 -7.516622e-03 3.199042e-01 3.200218e-01 > Transition dipole moment: 0 -> 24 -2.147090e-02 4.020133e-03 8.082909e-02 8.372875e-02 -5.457360e-02 1.021816e-02 2.054471e-01 2.128173e-01 > Transition dipole moment: 0 -> 25 1.282985e-02 -8.855477e-02 -4.869266e-03 8.961173e-02 3.261023e-02 -2.250838e-01 -1.237644e-02 2.277703e-01 > Transition dipole moment: 0 -> 26 2.940891e-01 -1.220169e-01 -9.773731e-03 3.185468e-01 7.475000e-01 -3.101362e-01 -2.484235e-02 8.096653e-01 > Transition dipole moment: 0 -> 27 6.666418e-02 1.930000e-02 1.929933e-03 6.942858e-02 1.694435e-01 4.905572e-02 4.905401e-03 1.764699e-01 > Transition dipole moment: 0 -> 28 4.140630e-03 -3.219368e-03 -8.172850e-02 8.189662e-02 1.052443e-02 -8.182818e-03 -2.077332e-01 2.081605e-01 > Transition dipole moment: 0 -> 29 3.146007e-01 -1.230698e-02 4.799488e-03 3.148779e-01 7.996353e-01 -3.128123e-02 1.219908e-02 8.003399e-01 > Transition dipole moment: 0 -> 30 3.394332e-02 -3.969859e-03 -5.044838e-03 3.454503e-02 8.627534e-02 -1.009038e-02 -1.282270e-02 8.780473e-02 > Transition dipole moment: 0 -> 31 3.195489e-02 -2.593862e-03 6.280650e-03 3.266940e-02 8.122125e-02 -6.592941e-03 1.596382e-02 8.303735e-02 > Transition dipole moment: 0 -> 32 -6.072359e-03 1.086476e-04 8.119265e-02 8.141948e-02 -1.543440e-02 2.761548e-04 2.063712e-01 2.069477e-01 > Transition dipole moment: 0 -> 33 6.722702e-02 -6.986691e-02 -6.039105e-04 9.695990e-02 1.708741e-01 -1.775840e-01 -1.534988e-03 2.464475e-01 > Transition dipole moment: 0 -> 34 -5.029185e-04 5.212382e-03 -1.224217e-01 1.225337e-01 -1.278291e-03 1.324855e-02 -3.111650e-01 3.114496e-01 > Transition dipole moment: 0 -> 35 1.898517e-02 3.778666e-02 2.257171e-02 4.793486e-02 4.825550e-02 9.604413e-02 5.737157e-02 1.218383e-01 > Transition dipole moment: 0 -> 36 -6.952073e-02 -2.875791e-02 4.433735e-03 7.536450e-02 -1.767041e-01 -7.309534e-02 1.126943e-02 1.915575e-01 > Transition dipole moment: 0 -> 37 1.876986e-02 6.910946e-03 1.495958e-02 2.497715e-02 4.770825e-02 1.756588e-02 3.802348e-02 6.348560e-02 > Transition dipole moment: 0 -> 38 -7.165318e-03 3.218461e-03 4.372571e-03 8.989975e-03 -1.821242e-02 8.180513e-03 1.111397e-02 2.285024e-02 > Transition dipole moment: 0 -> 39 -3.143124e-02 1.851682e-02 -1.605903e-04 3.648042e-02 -7.989025e-02 4.706508e-02 -4.081798e-04 9.272401e-02 > Transition dipole moment: 0 -> 40 -6.745022e-01 -5.104489e-02 7.220849e-03 6.764695e-01 -1.714414e+00 -1.297432e-01 1.835357e-02 1.719414e+00 > Transition dipole moment: 0 -> 41 1.794221e-02 -1.318196e-03 -2.068115e-01 2.075925e-01 4.560455e-02 -3.350521e-03 -5.256625e-01 5.276477e-01 > Transition dipole moment: 0 -> 42 -2.423099e-01 3.052518e-01 -6.878676e-04 3.897348e-01 -6.158905e-01 7.758729e-01 -1.748385e-03 9.906073e-01 > Transition dipole moment: 0 -> 43 3.938416e-01 -1.852120e-02 -5.355830e-03 3.943133e-01 1.001046e+00 -4.707621e-02 -1.361316e-02 1.002245e+00 > Transition dipole moment: 0 -> 44 -3.787427e-03 2.723343e-02 1.485664e-01 1.510893e-01 -9.626682e-03 6.922049e-02 3.776182e-01 3.840308e-01 > Transition dipole moment: 0 -> 45 -9.265072e-03 1.481941e-01 -3.760574e-02 1.531715e-01 -2.354947e-02 3.766718e-01 -9.558428e-02 3.893233e-01 > Transition dipole moment: 0 -> 46 1.393462e-02 1.521258e-02 5.043975e-01 5.048192e-01 3.541829e-02 3.866653e-02 1.282051e+00 1.283123e+00 > Transition dipole moment: 0 -> 47 -4.298630e-01 -3.876905e-02 2.818102e-03 4.316169e-01 -1.092603e+00 -9.854112e-02 7.162902e-03 1.097061e+00 > Transition dipole moment: 0 -> 48 1.127218e-02 -7.941422e-04 -1.481988e-01 1.486290e-01 2.865104e-02 -2.018508e-03 -3.766839e-01 3.777773e-01 > Transition dipole moment: 0 -> 49 -1.226867e-01 2.085569e-01 -2.361874e-03 2.419785e-01 -3.118387e-01 5.300989e-01 -6.003286e-03 6.150482e-01 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) > Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) > Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) > Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) > Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) > Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) > Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) > Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) > Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) > Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) > Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) > Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) > Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) > Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) > Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) > Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) > Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) > Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) > Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) > Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) > Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) > Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) > Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) > Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) > Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) > Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) > Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) > Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) > Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) > Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) > Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) > Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) > Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) > Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) > Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) > Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) > Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) > Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) > Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) > Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) > Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 > Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 > Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 > Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 > Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 > Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 > Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 > Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 > Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 > Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 > Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 > Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 > Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 > Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 > Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 > Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 > Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 > Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 > Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 > Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 > Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 > Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 > Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 > Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 > Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 > Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 > Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 > Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 > Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 > Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 > Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 > Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 > Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 > Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 > Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 > Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 > Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 > Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 > Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 > Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 > Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 > Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 > Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 > Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 > Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 > Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 > Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 > Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 > Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 > Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 > Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 > Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 > Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 > Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 > Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 > Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 > Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 > Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 > Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 > Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 > Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 > Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 > Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 > Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 > Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 > Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 > Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 > Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 > Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 > Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 > Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 > Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 > Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 > Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 > Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 > Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 > Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 > Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 > Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 > Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 > Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 > Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 > Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 > Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 > Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 > Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 > Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 > Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 > Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 > Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 > Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 > Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 > Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 > Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 > Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 > Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 > Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 > Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 > Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 > Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 > Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 > Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 > Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 > Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 > Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 > Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 > Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 > Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 > Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 > Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 > Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 > Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 > Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 > Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 > Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 > Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 > Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 > Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 > Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 > Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 > Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 > Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 > Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 > Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 > Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 > Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 > Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 > Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 > Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 > Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 > Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 > Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 > Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 > Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 > Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 > Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) > Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) > Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) > Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) > Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) > Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) > Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) > Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) > Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) > Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) > Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) > Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) > Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) > Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) > Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) > Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) > Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) > Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) > Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) > Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) > Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) > Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) > Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) > Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) > Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) > Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) > Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) > Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) > Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) > Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) > Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) > Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) > Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) > Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) > Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) > Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) > Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) > Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) > Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) > Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) > Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 > Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 > Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 > Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 > Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 > Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 > Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 > Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 > Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 > Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 > Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 > Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 > Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 > Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 > Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 > Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 > Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 > Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 > Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 > Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 > Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 > Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 > Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 > Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 > Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 > Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 > Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 > Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 > Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 > Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 > Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 > Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 > Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 > Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 > Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 > Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 > Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 > Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 > Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 > Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 > Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 > Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 > Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 > Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 > Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 > Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 > Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 > Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 > Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 > Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 > Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 > Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 > Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 > Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 > Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 > Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 > Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 > Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 > Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 > Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 > Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 > Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 > Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 > Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 > Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 > Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 > Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 > Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 > Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 > Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 > Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 > Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 > Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 > Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 > Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 > Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 > Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 > Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 > Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 > Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 > Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 > Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 > Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 > Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 > Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 > Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 > Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 > Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 > Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 > Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 > Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 > Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 > Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 > Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 > Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 > Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 > Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 > Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 > Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 > Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 > Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 > Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 > Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 > Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 > Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 > Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 > Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 > Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 > Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 > Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 > Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 > Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 > Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 > Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 > Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 > Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 > Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 > Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 > Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 > Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 > Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 > Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 > Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 > Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 > Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 > Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 > Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 > Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 > Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 > Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 > Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 > Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 > Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 > Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 > Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 > Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) > Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) > Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) > Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) > Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) > Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) > Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) > Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) > Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) > Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) > Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) > Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) > Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) > Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) > Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) > Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) > Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) > Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) > Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) > Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) > Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) > Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) > Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) > Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) > Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) > Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) > Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) > Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) > Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) > Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) > Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 > Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 > Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 > Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 > Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 > Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 > Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 > Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 > Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 > Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 > Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 > Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 > Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 > Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 > Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 > Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 > Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 > Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 > Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 > Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 > Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 > Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 > Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 > Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 > Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 > Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 > Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 > Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 > Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 > Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 > Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 > Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 > Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 > Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 > Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 > Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 > Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 > Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 > Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 > Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 > Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 > Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 > Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 > Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 > Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 > Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 > Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 > Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 > Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 > Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 > Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 > Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 > Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 > Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 > Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 > Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 > Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 > Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 > Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 > Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 > Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 > Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 > Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 > Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 > Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 > Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 > Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 > Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 > Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 > Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 > Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 > Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 > Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 > Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 > Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 > Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 > Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 > Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 > Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 > Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 > Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 > Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 > Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 > Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 > Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 > Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 > Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 > Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 > Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 > Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 > Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 > Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 > Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 > Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 > Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 > Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 > Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 > Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 > Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 > Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 > Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 > Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 > Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 > Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 > Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 > Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 > Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 > Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 > Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 > Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 > Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 > Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 > Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 > Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 > Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 > Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 > Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 > Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 > Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 > Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 > Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 > Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 > Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 > Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 > Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 > Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 > Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 > Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 > Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 > Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 > Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 > Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 > Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 > Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 > Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 > Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) > Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) > Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) > Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) > Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) > Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) > Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) > Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) > Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) > Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) > Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) > Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) > Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) > Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) > Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) > Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) > Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) > Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) > Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) > Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) > Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) > Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) > Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) > Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) > Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) > Excitation energies: 43 1.004046e+00 2.732169e+01 9.723977e-01 (0 -> 7) > Excitation energies: 44 1.048663e+00 2.853579e+01 9.929090e-01 (0 -> 8) > Excitation energies: 45 1.050374e+00 2.858235e+01 9.952119e-01 (0 -> 9) > Excitation energies: 46 1.074649e+00 2.924292e+01 9.834831e-01 (0 -> 10) > Excitation energies: 47 1.422352e+00 3.870447e+01 9.856729e-01 (0 -> 11) > Excitation energies: 48 1.480180e+00 4.027806e+01 9.789759e-01 (0 -> 12) > Excitation energies: 49 1.498653e+00 4.078075e+01 9.778877e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 > Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 > Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 > Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 > Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 > Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 > Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 > Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 > Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 > Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 > Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 > Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 > Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 > Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 > Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 > Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 > Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 > Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 > Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 > Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 > Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 > Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 > Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 > Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 > Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 > Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 > Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 > Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 > Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 > Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 > Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 > Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 > Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 > Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 > Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 > Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 > Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 > Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 > Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 > Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 > Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 > Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 > Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 > Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 > Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 > Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 > Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 > Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 > Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 > Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 > Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 > Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 > Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 > Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 > Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 > Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 > Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 > Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 > Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 > Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 > Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 > Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 > Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 > Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 > Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 > Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 > Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 > Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 > Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 > Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 > Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 > Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 > Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 > Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 > Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 > Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 > Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 > Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 > Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 > Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 > Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 > Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 > Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 > Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 > Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 > Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 > Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 > Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 > Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 > Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 > Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 > Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 > Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 > Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 > Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 > Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 > Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 > Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 > Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 > Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 > Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 > Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 > Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 > Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 > Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 > Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 > Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 > Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 > Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 > Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 > Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 > Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 > Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 > Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 > Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 > Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 > Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 > Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 > Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 > Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 > Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 > Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 > Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 > Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 > Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 > Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 > Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 > Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 > Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 > Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 > Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 > Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 > Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 > Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 > Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 > Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 < Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02 < Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03 < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 < Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02 < Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03 < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 < Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02 < Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03 < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 ------------------------------------------------ ------ Test of PM3/PDDG/Steepest Descent ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Steepest Descent step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Steepest Descent step 2 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131180e+01 5.799282e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] < < < < ========== START: Steepest Descent step 3 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.113921e+01 5.752317e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 < < < ====== Optimization Logs ====== < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] < < < < ========== START: Steepest Descent step 4 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142263e+01 5.829442e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] < < < < ========== START: Steepest Descent step 5 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.132225e+01 5.802126e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] < < < < ========== START: Steepest Descent step 6 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.151814e+01 5.855431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] < < < < ========== START: Steepest Descent step 7 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.146853e+01 5.841931e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] < < < < ========== START: Steepest Descent step 8 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.160711e+01 5.879641e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] < < < < ========== START: Steepest Descent step 9 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.158473e+01 5.873550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] < < < < ========== START: Steepest Descent step 10 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.167263e+01 5.897471e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] < < < < ========== START: Steepest Descent step 11 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.166017e+01 5.894080e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] < < < < ========== START: Steepest Descent step 12 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171529e+01 5.909078e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] < < < < ========== START: Steepest Descent step 13 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170721e+01 5.906879e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] < < < < ========== START: Steepest Descent step 14 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.174135e+01 5.916171e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] < < < < ========== START: Steepest Descent step 15 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.173581e+01 5.914663e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] < < < < ========== START: Steepest Descent step 16 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175682e+01 5.920379e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] < < < < ========== START: Steepest Descent step 17 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175302e+01 5.919344e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] < < < < ========== START: Steepest Descent step 18 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176590e+01 5.922849e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 < < < ====== Optimization Logs ====== < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] < < < < ========== START: Steepest Descent step 19 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176332e+01 5.922149e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] < < < < ========== START: Steepest Descent step 20 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177121e+01 5.924295e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] < < < < ========== START: Steepest Descent step 21 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176949e+01 5.923828e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] < < < < ========== START: Steepest Descent step 22 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177432e+01 5.925142e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] < < < < ========== START: Steepest Descent step 23 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177320e+01 5.924835e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562fc936118f] > ../src/molds(+0x2a302) [0x562fc9361302] > ../src/molds(+0x1edc5) [0x562fc9355dc5] > ../src/molds(+0xe645d) [0x562fc941d45d] > ../src/molds(+0xe96b3) [0x562fc94206b3] > ../src/molds(+0xe6900) [0x562fc941d900] > ../src/molds(+0xf332a) [0x562fc942a32a] > ../src/molds(+0xf36a0) [0x562fc942a6a0] > ../src/molds(+0x29292) [0x562fc9360292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f84b0071d0a] > ../src/molds(+0x2939a) [0x562fc936039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Steepest Descent step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Steepest Descent step 2 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131180e+01 5.799282e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] < < < < ========== START: Steepest Descent step 3 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.113921e+01 5.752317e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 < < < ====== Optimization Logs ====== < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] < < < < ========== START: Steepest Descent step 4 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142263e+01 5.829442e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] < < < < ========== START: Steepest Descent step 5 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.132225e+01 5.802126e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] < < < < ========== START: Steepest Descent step 6 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.151814e+01 5.855431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] < < < < ========== START: Steepest Descent step 7 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.146853e+01 5.841931e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] < < < < ========== START: Steepest Descent step 8 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.160711e+01 5.879641e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] < < < < ========== START: Steepest Descent step 9 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.158473e+01 5.873550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] < < < < ========== START: Steepest Descent step 10 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.167263e+01 5.897471e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] < < < < ========== START: Steepest Descent step 11 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.166017e+01 5.894080e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] < < < < ========== START: Steepest Descent step 12 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171529e+01 5.909078e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] < < < < ========== START: Steepest Descent step 13 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170721e+01 5.906879e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] < < < < ========== START: Steepest Descent step 14 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.174135e+01 5.916171e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] < < < < ========== START: Steepest Descent step 15 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.173581e+01 5.914663e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] < < < < ========== START: Steepest Descent step 16 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175682e+01 5.920379e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] < < < < ========== START: Steepest Descent step 17 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175302e+01 5.919344e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] < < < < ========== START: Steepest Descent step 18 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176590e+01 5.922849e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 < < < ====== Optimization Logs ====== < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] < < < < ========== START: Steepest Descent step 19 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176332e+01 5.922149e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] < < < < ========== START: Steepest Descent step 20 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177121e+01 5.924295e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] < < < < ========== START: Steepest Descent step 21 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176949e+01 5.923828e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] < < < < ========== START: Steepest Descent step 22 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177432e+01 5.925142e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] < < < < ========== START: Steepest Descent step 23 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177320e+01 5.924835e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b6d44e018f] > ../src/molds(+0x2a302) [0x55b6d44e0302] > ../src/molds(+0x1edc5) [0x55b6d44d4dc5] > ../src/molds(+0xe645d) [0x55b6d459c45d] > ../src/molds(+0xe96b3) [0x55b6d459f6b3] > ../src/molds(+0xe6900) [0x55b6d459c900] > ../src/molds(+0xf332a) [0x55b6d45a932a] > ../src/molds(+0xf36a0) [0x55b6d45a96a0] > ../src/molds(+0x29292) [0x55b6d44df292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe06a066d0a] > ../src/molds(+0x2939a) [0x55b6d44df39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Steepest Descent step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Steepest Descent step 2 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131180e+01 5.799282e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] < < < < ========== START: Steepest Descent step 3 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.113921e+01 5.752317e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 < < < ====== Optimization Logs ====== < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] < < < < ========== START: Steepest Descent step 4 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142263e+01 5.829442e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] < < < < ========== START: Steepest Descent step 5 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.132225e+01 5.802126e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] < < < < ========== START: Steepest Descent step 6 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.151814e+01 5.855431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] < < < < ========== START: Steepest Descent step 7 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.146853e+01 5.841931e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] < < < < ========== START: Steepest Descent step 8 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.160711e+01 5.879641e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] < < < < ========== START: Steepest Descent step 9 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.158473e+01 5.873550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] < < < < ========== START: Steepest Descent step 10 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.167263e+01 5.897471e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] < < < < ========== START: Steepest Descent step 11 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.166017e+01 5.894080e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] < < < < ========== START: Steepest Descent step 12 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171529e+01 5.909078e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] < < < < ========== START: Steepest Descent step 13 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170721e+01 5.906879e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] < < < < ========== START: Steepest Descent step 14 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.174135e+01 5.916171e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] < < < < ========== START: Steepest Descent step 15 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.173581e+01 5.914663e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] < < < < ========== START: Steepest Descent step 16 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175682e+01 5.920379e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] < < < < ========== START: Steepest Descent step 17 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175302e+01 5.919344e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] < < < < ========== START: Steepest Descent step 18 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176590e+01 5.922849e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 < < < ====== Optimization Logs ====== < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] < < < < ========== START: Steepest Descent step 19 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176332e+01 5.922149e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] < < < < ========== START: Steepest Descent step 20 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177121e+01 5.924295e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] < < < < ========== START: Steepest Descent step 21 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176949e+01 5.923828e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] < < < < ========== START: Steepest Descent step 22 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177432e+01 5.925142e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] < < < < ========== START: Steepest Descent step 23 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177320e+01 5.924835e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55ec4b2d418f] > ../src/molds(+0x2a302) [0x55ec4b2d4302] > ../src/molds(+0x1edc5) [0x55ec4b2c8dc5] > ../src/molds(+0xe645d) [0x55ec4b39045d] > ../src/molds(+0xe96b3) [0x55ec4b3936b3] > ../src/molds(+0xe6900) [0x55ec4b390900] > ../src/molds(+0xf332a) [0x55ec4b39d32a] > ../src/molds(+0xf36a0) [0x55ec4b39d6a0] > ../src/molds(+0x29292) [0x55ec4b2d3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb48fbc1d0a] > ../src/molds(+0x2939a) [0x55ec4b2d339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---- Test of PM3/PDDG/Conjugate gradient ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Conjugate gradient step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Conjugate gradient step 2 < < Number of Line search steps: 8 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131296e+01 5.799599e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] < < < < ========== START: Conjugate gradient step 3 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.127617e+01 5.789588e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] < < < < ========== START: Conjugate gradient step 4 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148052e+01 5.845195e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] < < < < ========== START: Conjugate gradient step 5 < < Number of Line search steps: 11 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.165894e+01 5.893745e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] < < < < ========== START: Conjugate gradient step 6 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.169987e+01 5.904882e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] < < < < ========== START: Conjugate gradient step 7 < < Number of Line search steps: 13 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178131e+01 5.927045e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] < < < < ========== START: Conjugate gradient step 8 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177197e+01 5.924502e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] < < < < ========== START: Conjugate gradient step 9 < < Number of Line search steps: 9 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178254e+01 5.927378e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556e6e4f118f] > ../src/molds(+0x2a302) [0x556e6e4f1302] > ../src/molds(+0x1edc5) [0x556e6e4e5dc5] > ../src/molds(+0xe645d) [0x556e6e5ad45d] > ../src/molds(+0xe8047) [0x556e6e5af047] > ../src/molds(+0xe6900) [0x556e6e5ad900] > ../src/molds(+0xf332a) [0x556e6e5ba32a] > ../src/molds(+0xf36a0) [0x556e6e5ba6a0] > ../src/molds(+0x29292) [0x556e6e4f0292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb2c9c24d0a] > ../src/molds(+0x2939a) [0x556e6e4f039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Conjugate gradient step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Conjugate gradient step 2 < < Number of Line search steps: 8 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131296e+01 5.799599e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] < < < < ========== START: Conjugate gradient step 3 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.127617e+01 5.789588e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] < < < < ========== START: Conjugate gradient step 4 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148052e+01 5.845195e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] < < < < ========== START: Conjugate gradient step 5 < < Number of Line search steps: 11 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.165894e+01 5.893745e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] < < < < ========== START: Conjugate gradient step 6 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.169987e+01 5.904882e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] < < < < ========== START: Conjugate gradient step 7 < < Number of Line search steps: 13 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178131e+01 5.927045e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] < < < < ========== START: Conjugate gradient step 8 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177197e+01 5.924502e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] < < < < ========== START: Conjugate gradient step 9 < < Number of Line search steps: 9 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178254e+01 5.927378e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c6e447018f] > ../src/molds(+0x2a302) [0x55c6e4470302] > ../src/molds(+0x1edc5) [0x55c6e4464dc5] > ../src/molds(+0xe645d) [0x55c6e452c45d] > ../src/molds(+0xe8047) [0x55c6e452e047] > ../src/molds(+0xe6900) [0x55c6e452c900] > ../src/molds(+0xf332a) [0x55c6e453932a] > ../src/molds(+0xf36a0) [0x55c6e45396a0] > ../src/molds(+0x29292) [0x55c6e446f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff9d0859d0a] > ../src/molds(+0x2939a) [0x55c6e446f39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Conjugate gradient step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Conjugate gradient step 2 < < Number of Line search steps: 8 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131296e+01 5.799599e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] < < < < ========== START: Conjugate gradient step 3 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.127617e+01 5.789588e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] < < < < ========== START: Conjugate gradient step 4 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148052e+01 5.845195e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] < < < < ========== START: Conjugate gradient step 5 < < Number of Line search steps: 11 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.165894e+01 5.893745e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] < < < < ========== START: Conjugate gradient step 6 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.169987e+01 5.904882e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] < < < < ========== START: Conjugate gradient step 7 < < Number of Line search steps: 13 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178131e+01 5.927045e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] < < < < ========== START: Conjugate gradient step 8 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177197e+01 5.924502e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] < < < < ========== START: Conjugate gradient step 9 < < Number of Line search steps: 9 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178254e+01 5.927378e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55747399318f] > ../src/molds(+0x2a302) [0x557473993302] > ../src/molds(+0x1edc5) [0x557473987dc5] > ../src/molds(+0xe645d) [0x557473a4f45d] > ../src/molds(+0xe8047) [0x557473a51047] > ../src/molds(+0xe6900) [0x557473a4f900] > ../src/molds(+0xf332a) [0x557473a5c32a] > ../src/molds(+0xf36a0) [0x557473a5c6a0] > ../src/molds(+0x29292) [0x557473992292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f08aed6fd0a] > ../src/molds(+0x2939a) [0x55747399239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ------ Test of PM3/PDDG/BFGS ------------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: BFGS step 1 < < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: BFGS step 2 < < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: BFGS step 3 < < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179718e+01 5.931362e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 < < < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 < < ====== Optimization Logs ====== < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < < < < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176880e+01 5.923639e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 < < < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 < < ====== Optimization Logs ====== < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 < < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177745e+01 5.925994e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 < < < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 < < ====== Optimization Logs ====== < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] < < < < ========== START: BFGS step 19 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 < < < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 < < ====== Optimization Logs ====== < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] < < < < ========== START: BFGS step 20 < < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177720e+01 5.925926e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 < < < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 < < ====== Optimization Logs ====== < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < < < < ========== START: BFGS step 22 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55efe587f18f] > ../src/molds(+0x2a302) [0x55efe587f302] > ../src/molds(+0x1edc5) [0x55efe5873dc5] > ../src/molds(+0xe645d) [0x55efe593b45d] > ../src/molds(+0xed58f) [0x55efe594258f] > ../src/molds(+0xe6900) [0x55efe593b900] > ../src/molds(+0xf332a) [0x55efe594832a] > ../src/molds(+0xf36a0) [0x55efe59486a0] > ../src/molds(+0x29292) [0x55efe587e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ffa7d806d0a] > ../src/molds(+0x2939a) [0x55efe587e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: BFGS step 1 < < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: BFGS step 2 < < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: BFGS step 3 < < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179718e+01 5.931362e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 < < < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 < < ====== Optimization Logs ====== < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < < < < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176880e+01 5.923639e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 < < < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 < < ====== Optimization Logs ====== < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 < < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177745e+01 5.925994e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 < < < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 < < ====== Optimization Logs ====== < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] < < < < ========== START: BFGS step 19 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 < < < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 < < ====== Optimization Logs ====== < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] < < < < ========== START: BFGS step 20 < < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177720e+01 5.925926e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 < < < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 < < ====== Optimization Logs ====== < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < < < < ========== START: BFGS step 22 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x559dccf2e18f] > ../src/molds(+0x2a302) [0x559dccf2e302] > ../src/molds(+0x1edc5) [0x559dccf22dc5] > ../src/molds(+0xe645d) [0x559dccfea45d] > ../src/molds(+0xed58f) [0x559dccff158f] > ../src/molds(+0xe6900) [0x559dccfea900] > ../src/molds(+0xf332a) [0x559dccff732a] > ../src/molds(+0xf36a0) [0x559dccff76a0] > ../src/molds(+0x29292) [0x559dccf2d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9e1cc99d0a] > ../src/molds(+0x2939a) [0x559dccf2d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: BFGS step 1 < < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: BFGS step 2 < < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: BFGS step 3 < < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179718e+01 5.931362e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 < < < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 < < ====== Optimization Logs ====== < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < < < < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176880e+01 5.923639e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 < < < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 < < ====== Optimization Logs ====== < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 < < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177745e+01 5.925994e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 < < < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 < < ====== Optimization Logs ====== < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] < < < < ========== START: BFGS step 19 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 < < < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 < < ====== Optimization Logs ====== < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] < < < < ========== START: BFGS step 20 < < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177720e+01 5.925926e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 < < < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 < < ====== Optimization Logs ====== < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < < < < ========== START: BFGS step 22 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f0f0f8018f] > ../src/molds(+0x2a302) [0x55f0f0f80302] > ../src/molds(+0x1edc5) [0x55f0f0f74dc5] > ../src/molds(+0xe645d) [0x55f0f103c45d] > ../src/molds(+0xed58f) [0x55f0f104358f] > ../src/molds(+0xe6900) [0x55f0f103c900] > ../src/molds(+0xf332a) [0x55f0f104932a] > ../src/molds(+0xf36a0) [0x55f0f10496a0] > ../src/molds(+0x29292) [0x55f0f0f7f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fbb4d866d0a] > ../src/molds(+0x2939a) [0x55f0f0f7f39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ------ Test of PM3/PDDG/GEDIIS ---------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: GEDIIS step 1 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: GEDIIS step 2 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: GEDIIS step 3 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: GEDIIS step 4 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: GEDIIS step 5 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: GEDIIS step 6 < < Taking GEDIIS step. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000626 < 2nd lowest eigenvalue of the augmented Hessian = 0.181699 < 3rd lowest eigenvalue of the augmented Hessian = 0.827881 < Calculated RFO step size = 0.043007 < Trust radius is 0.300000 < < actual energy change = -3.100328e-04 < expected energy change = -3.633666e-04 < actual/expected energy change = 0.853223 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02 < Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02 < Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02 < Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01 < Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01 < Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01 < Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01 < Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298741e+00 -3.534083e+01 < Energy of MO: 1 occ -8.620567e-01 -2.345795e+01 < Energy of MO: 2 occ -5.680605e-01 -1.545784e+01 < Energy of MO: 3 occ -5.573764e-01 -1.516711e+01 < Energy of MO: 4 occ -5.060559e-01 -1.377059e+01 < Energy of MO: 5 occ -4.394763e-01 -1.195886e+01 < Energy of MO: 6 occ -4.318762e-01 -1.175204e+01 < Energy of MO: 7 unocc 1.392696e-01 3.789750e+00 < Energy of MO: 8 unocc 1.556199e-01 4.234666e+00 < Energy of MO: 9 unocc 1.627178e-01 4.427813e+00 < Energy of MO: 10 unocc 1.664733e-01 4.530005e+00 < Energy of MO: 11 unocc 1.829564e-01 4.978537e+00 < Energy of MO: 12 unocc 1.925295e-01 5.239037e+00 < Energy of MO: 13 unocc 1.966717e-01 5.351752e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347312e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189507e+01 5.958000e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.889739e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: GEDIIS step 7 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.001494 < 2nd lowest eigenvalue of the augmented Hessian = 0.102788 < 3rd lowest eigenvalue of the augmented Hessian = 0.584121 < Calculated RFO step size = 0.106706 < Trust radius is 0.300000 < < actual energy change = -9.428358e-04 < expected energy change = -7.470878e-04 < actual/expected energy change = 1.262015 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02 < Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02 < Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02 < Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01 < Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01 < Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01 < Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01 < Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298920e+00 -3.534569e+01 < Energy of MO: 1 occ -8.655015e-01 -2.355168e+01 < Energy of MO: 2 occ -5.642310e-01 -1.535363e+01 < Energy of MO: 3 occ -5.587913e-01 -1.520561e+01 < Energy of MO: 4 occ -5.098800e-01 -1.387465e+01 < Energy of MO: 5 occ -4.366164e-01 -1.188103e+01 < Energy of MO: 6 occ -4.332556e-01 -1.178958e+01 < Energy of MO: 7 unocc 1.388652e-01 3.778743e+00 < Energy of MO: 8 unocc 1.572901e-01 4.280116e+00 < Energy of MO: 9 unocc 1.628616e-01 4.431724e+00 < Energy of MO: 10 unocc 1.648717e-01 4.486423e+00 < Energy of MO: 11 unocc 1.852310e-01 5.040434e+00 < Energy of MO: 12 unocc 1.935793e-01 5.267603e+00 < Energy of MO: 13 unocc 1.955682e-01 5.321725e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230199e+01 -3.347569e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189935e+01 5.959164e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.428358e-04 [a.u.] < Max gradient: 8.962959e-03 [a.u.] < Rms gradient: 4.504915e-03 [a.u.] < < < < ========== START: GEDIIS step 8 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000434 < 2nd lowest eigenvalue of the augmented Hessian = 0.081342 < 3rd lowest eigenvalue of the augmented Hessian = 0.537440 < Calculated RFO step size = 0.052119 < Trust radius is 0.300000 < < actual energy change = -3.128443e-04 < expected energy change = -2.167681e-04 < actual/expected energy change = 1.443221 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02 < Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02 < Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02 < Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01 < Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01 < Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01 < Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01 < Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.296378e+00 -3.527651e+01 < Energy of MO: 1 occ -8.674706e-01 -2.360526e+01 < Energy of MO: 2 occ -5.617389e-01 -1.528582e+01 < Energy of MO: 3 occ -5.587262e-01 -1.520383e+01 < Energy of MO: 4 occ -5.096222e-01 -1.386764e+01 < Energy of MO: 5 occ -4.361892e-01 -1.186941e+01 < Energy of MO: 6 occ -4.345432e-01 -1.182462e+01 < Energy of MO: 7 unocc 1.381566e-01 3.759463e+00 < Energy of MO: 8 unocc 1.576599e-01 4.290178e+00 < Energy of MO: 9 unocc 1.632436e-01 4.442121e+00 < Energy of MO: 10 unocc 1.646495e-01 4.480376e+00 < Energy of MO: 11 unocc 1.853414e-01 5.043435e+00 < Energy of MO: 12 unocc 1.937826e-01 5.273135e+00 < Energy of MO: 13 unocc 1.949328e-01 5.304433e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230230e+01 -3.347654e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.186929e+01 5.950984e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.128443e-04 [a.u.] < Max gradient: 1.094379e-02 [a.u.] < Rms gradient: 3.741262e-03 [a.u.] < < < < ========== START: GEDIIS step 9 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000306 < 2nd lowest eigenvalue of the augmented Hessian = 0.070907 < 3rd lowest eigenvalue of the augmented Hessian = 0.445111 < Calculated RFO step size = 0.042165 < Trust radius is 0.300000 < < actual energy change = -1.967718e-04 < expected energy change = -1.530912e-04 < actual/expected energy change = 1.285324 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02 < Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02 < Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02 < Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01 < Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01 < Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01 < Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01 < Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.292441e+00 -3.516939e+01 < Energy of MO: 1 occ -8.688024e-01 -2.364151e+01 < Energy of MO: 2 occ -5.593718e-01 -1.522140e+01 < Energy of MO: 3 occ -5.581261e-01 -1.518751e+01 < Energy of MO: 4 occ -5.080834e-01 -1.382576e+01 < Energy of MO: 5 occ -4.366594e-01 -1.188220e+01 < Energy of MO: 6 occ -4.354880e-01 -1.185033e+01 < Energy of MO: 7 unocc 1.372737e-01 3.735437e+00 < Energy of MO: 8 unocc 1.575652e-01 4.287602e+00 < Energy of MO: 9 unocc 1.637156e-01 4.454964e+00 < Energy of MO: 10 unocc 1.646141e-01 4.479413e+00 < Energy of MO: 11 unocc 1.847479e-01 5.027286e+00 < Energy of MO: 12 unocc 1.935864e-01 5.267795e+00 < Energy of MO: 13 unocc 1.943734e-01 5.289212e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.182098e+01 5.937837e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.967718e-04 [a.u.] < Max gradient: 8.189068e-03 [a.u.] < Rms gradient: 2.765758e-03 [a.u.] < < < < ========== START: GEDIIS step 10 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000090 < 2nd lowest eigenvalue of the augmented Hessian = 0.072268 < 3rd lowest eigenvalue of the augmented Hessian = 0.376901 < Calculated RFO step size = 0.016380 < Trust radius is 0.300000 < < actual energy change = -6.043489e-05 < expected energy change = -4.490882e-05 < actual/expected energy change = 1.345724 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02 < Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02 < Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02 < Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01 < Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01 < Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01 < Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01 < Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290228e+00 -3.510916e+01 < Energy of MO: 1 occ -8.689269e-01 -2.364489e+01 < Energy of MO: 2 occ -5.583779e-01 -1.519436e+01 < Energy of MO: 3 occ -5.577194e-01 -1.517644e+01 < Energy of MO: 4 occ -5.070459e-01 -1.379753e+01 < Energy of MO: 5 occ -4.369611e-01 -1.189041e+01 < Energy of MO: 6 occ -4.357998e-01 -1.185881e+01 < Energy of MO: 7 unocc 1.368648e-01 3.724310e+00 < Energy of MO: 8 unocc 1.573164e-01 4.280831e+00 < Energy of MO: 9 unocc 1.639715e-01 4.461928e+00 < Energy of MO: 10 unocc 1.644841e-01 4.475876e+00 < Energy of MO: 11 unocc 1.842503e-01 5.013747e+00 < Energy of MO: 12 unocc 1.934348e-01 5.263671e+00 < Energy of MO: 13 unocc 1.940290e-01 5.279840e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347724e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179297e+01 5.930216e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.043489e-05 [a.u.] < Max gradient: 3.320527e-03 [a.u.] < Rms gradient: 1.614915e-03 [a.u.] < < < < ========== START: GEDIIS step 11 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000037 < 2nd lowest eigenvalue of the augmented Hessian = 0.074216 < 3rd lowest eigenvalue of the augmented Hessian = 0.302528 < Calculated RFO step size = 0.009571 < Trust radius is 0.300000 < < actual energy change = -2.504858e-05 < expected energy change = -1.847688e-05 < actual/expected energy change = 1.355671 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02 < Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02 < Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02 < Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01 < Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01 < Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01 < Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01 < Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289118e+00 -3.507897e+01 < Energy of MO: 1 occ -8.687065e-01 -2.363890e+01 < Energy of MO: 2 occ -5.578910e-01 -1.518111e+01 < Energy of MO: 3 occ -5.575407e-01 -1.517158e+01 < Energy of MO: 4 occ -5.066259e-01 -1.378610e+01 < Energy of MO: 5 occ -4.369254e-01 -1.188944e+01 < Energy of MO: 6 occ -4.358953e-01 -1.186141e+01 < Energy of MO: 7 unocc 1.367004e-01 3.719838e+00 < Energy of MO: 8 unocc 1.571329e-01 4.275839e+00 < Energy of MO: 9 unocc 1.640656e-01 4.464489e+00 < Energy of MO: 10 unocc 1.642482e-01 4.469457e+00 < Energy of MO: 11 unocc 1.840282e-01 5.007701e+00 < Energy of MO: 12 unocc 1.933561e-01 5.261531e+00 < Energy of MO: 13 unocc 1.937864e-01 5.273239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230259e+01 -3.347731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177841e+01 5.926253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.504858e-05 [a.u.] < Max gradient: 2.185597e-03 [a.u.] < Rms gradient: 1.128586e-03 [a.u.] < < < < ========== START: GEDIIS step 12 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000020 < 2nd lowest eigenvalue of the augmented Hessian = 0.073644 < 3rd lowest eigenvalue of the augmented Hessian = 0.245777 < Calculated RFO step size = 0.007198 < Trust radius is 0.300000 < < actual energy change = -1.476561e-05 < expected energy change = -9.903022e-06 < actual/expected energy change = 1.491021 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02 < Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02 < Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02 < Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01 < Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01 < Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01 < Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01 < Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288666e+00 -3.506666e+01 < Energy of MO: 1 occ -8.685071e-01 -2.363347e+01 < Energy of MO: 2 occ -5.576634e-01 -1.517492e+01 < Energy of MO: 3 occ -5.574443e-01 -1.516895e+01 < Energy of MO: 4 occ -5.066297e-01 -1.378621e+01 < Energy of MO: 5 occ -4.367594e-01 -1.188492e+01 < Energy of MO: 6 occ -4.358604e-01 -1.186046e+01 < Energy of MO: 7 unocc 1.366478e-01 3.718405e+00 < Energy of MO: 8 unocc 1.570522e-01 4.273643e+00 < Energy of MO: 9 unocc 1.640006e-01 4.462719e+00 < Energy of MO: 10 unocc 1.640631e-01 4.464420e+00 < Energy of MO: 11 unocc 1.840264e-01 5.007653e+00 < Energy of MO: 12 unocc 1.932818e-01 5.259508e+00 < Energy of MO: 13 unocc 1.936683e-01 5.270024e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177214e+01 5.924550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.476561e-05 [a.u.] < Max gradient: 2.540788e-03 [a.u.] < Rms gradient: 9.198483e-04 [a.u.] < < < < ========== START: GEDIIS step 13 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070070 < 3rd lowest eigenvalue of the augmented Hessian = 0.185482 < Calculated RFO step size = 0.009828 < Trust radius is 0.300000 < < actual energy change = -1.623468e-05 < expected energy change = -1.118768e-05 < actual/expected energy change = 1.451121 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02 < Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02 < Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02 < Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01 < Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01 < Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01 < Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01 < Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288425e+00 -3.506011e+01 < Energy of MO: 1 occ -8.683982e-01 -2.363051e+01 < Energy of MO: 2 occ -5.575681e-01 -1.517232e+01 < Energy of MO: 3 occ -5.572565e-01 -1.516384e+01 < Energy of MO: 4 occ -5.068605e-01 -1.379249e+01 < Energy of MO: 5 occ -4.365241e-01 -1.187852e+01 < Energy of MO: 6 occ -4.357696e-01 -1.185799e+01 < Energy of MO: 7 unocc 1.366182e-01 3.717599e+00 < Energy of MO: 8 unocc 1.570360e-01 4.273200e+00 < Energy of MO: 9 unocc 1.637306e-01 4.455373e+00 < Energy of MO: 10 unocc 1.640078e-01 4.462916e+00 < Energy of MO: 11 unocc 1.841556e-01 5.011168e+00 < Energy of MO: 12 unocc 1.931848e-01 5.256869e+00 < Energy of MO: 13 unocc 1.936063e-01 5.268339e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347739e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176860e+01 5.923586e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.623468e-05 [a.u.] < Max gradient: 2.432440e-03 [a.u.] < Rms gradient: 8.323430e-04 [a.u.] < < < < ========== START: GEDIIS step 14 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062034 < 3rd lowest eigenvalue of the augmented Hessian = 0.149565 < Calculated RFO step size = 0.011292 < Trust radius is 0.300000 < < actual energy change = -1.485371e-05 < expected energy change = -1.031097e-05 < actual/expected energy change = 1.440574 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02 < Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02 < Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02 < Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01 < Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01 < Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01 < Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01 < Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288432e+00 -3.506030e+01 < Energy of MO: 1 occ -8.685126e-01 -2.363362e+01 < Energy of MO: 2 occ -5.575415e-01 -1.517160e+01 < Energy of MO: 3 occ -5.571004e-01 -1.515960e+01 < Energy of MO: 4 occ -5.071787e-01 -1.380115e+01 < Energy of MO: 5 occ -4.363317e-01 -1.187329e+01 < Energy of MO: 6 occ -4.357216e-01 -1.185668e+01 < Energy of MO: 7 unocc 1.366010e-01 3.717132e+00 < Energy of MO: 8 unocc 1.571050e-01 4.275079e+00 < Energy of MO: 9 unocc 1.635748e-01 4.451131e+00 < Energy of MO: 10 unocc 1.639449e-01 4.461204e+00 < Energy of MO: 11 unocc 1.843473e-01 5.016385e+00 < Energy of MO: 12 unocc 1.931575e-01 5.256125e+00 < Energy of MO: 13 unocc 1.935784e-01 5.267579e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347743e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176857e+01 5.923577e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.485371e-05 [a.u.] < Max gradient: 1.931642e-03 [a.u.] < Rms gradient: 7.953399e-04 [a.u.] < < < < ========== START: GEDIIS step 15 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000017 < 2nd lowest eigenvalue of the augmented Hessian = 0.053875 < 3rd lowest eigenvalue of the augmented Hessian = 0.134921 < Calculated RFO step size = 0.010867 < Trust radius is 0.300000 < < actual energy change = -1.165772e-05 < expected energy change = -8.437354e-06 < actual/expected energy change = 1.381680 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02 < Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02 < Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02 < Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01 < Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01 < Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01 < Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01 < Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288626e+00 -3.506558e+01 < Energy of MO: 1 occ -8.688351e-01 -2.364239e+01 < Energy of MO: 2 occ -5.575216e-01 -1.517105e+01 < Energy of MO: 3 occ -5.570701e-01 -1.515877e+01 < Energy of MO: 4 occ -5.074241e-01 -1.380782e+01 < Energy of MO: 5 occ -4.362348e-01 -1.187065e+01 < Energy of MO: 6 occ -4.357987e-01 -1.185878e+01 < Energy of MO: 7 unocc 1.365913e-01 3.716868e+00 < Energy of MO: 8 unocc 1.572351e-01 4.278620e+00 < Energy of MO: 9 unocc 1.636017e-01 4.451864e+00 < Energy of MO: 10 unocc 1.639078e-01 4.460194e+00 < Energy of MO: 11 unocc 1.845115e-01 5.020853e+00 < Energy of MO: 12 unocc 1.932443e-01 5.258488e+00 < Energy of MO: 13 unocc 1.935557e-01 5.266961e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177138e+01 5.924343e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.165772e-05 [a.u.] < Max gradient: 1.705972e-03 [a.u.] < Rms gradient: 7.314212e-04 [a.u.] < < < < ========== START: GEDIIS step 16 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000010 < 2nd lowest eigenvalue of the augmented Hessian = 0.051256 < 3rd lowest eigenvalue of the augmented Hessian = 0.130268 < Calculated RFO step size = 0.007010 < Trust radius is 0.300000 < < actual energy change = -6.475279e-06 < expected energy change = -4.752309e-06 < actual/expected energy change = 1.362554 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02 < Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02 < Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02 < Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01 < Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01 < Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01 < Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01 < Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288847e+00 -3.507160e+01 < Energy of MO: 1 occ -8.691562e-01 -2.365113e+01 < Energy of MO: 2 occ -5.575065e-01 -1.517065e+01 < Energy of MO: 3 occ -5.571489e-01 -1.516091e+01 < Energy of MO: 4 occ -5.074825e-01 -1.380941e+01 < Energy of MO: 5 occ -4.362356e-01 -1.187067e+01 < Energy of MO: 6 occ -4.359668e-01 -1.186335e+01 < Energy of MO: 7 unocc 1.365921e-01 3.716890e+00 < Energy of MO: 8 unocc 1.573459e-01 4.281633e+00 < Energy of MO: 9 unocc 1.637509e-01 4.455925e+00 < Energy of MO: 10 unocc 1.639131e-01 4.460338e+00 < Energy of MO: 11 unocc 1.845700e-01 5.022445e+00 < Energy of MO: 12 unocc 1.933809e-01 5.262204e+00 < Energy of MO: 13 unocc 1.935370e-01 5.266452e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177473e+01 5.925253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.475279e-06 [a.u.] < Max gradient: 1.321247e-03 [a.u.] < Rms gradient: 5.466399e-04 [a.u.] < < < < ========== START: GEDIIS step 17 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.051913 < 3rd lowest eigenvalue of the augmented Hessian = 0.126686 < Calculated RFO step size = 0.004182 < Trust radius is 0.300000 < < actual energy change = -3.406810e-06 < expected energy change = -2.432170e-06 < actual/expected energy change = 1.400728 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02 < Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02 < Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02 < Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01 < Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01 < Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01 < Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01 < Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288987e+00 -3.507540e+01 < Energy of MO: 1 occ -8.693304e-01 -2.365587e+01 < Energy of MO: 2 occ -5.575020e-01 -1.517052e+01 < Energy of MO: 3 occ -5.572433e-01 -1.516348e+01 < Energy of MO: 4 occ -5.074333e-01 -1.380807e+01 < Energy of MO: 5 occ -4.362674e-01 -1.187153e+01 < Energy of MO: 6 occ -4.361132e-01 -1.186734e+01 < Energy of MO: 7 unocc 1.366003e-01 3.717113e+00 < Energy of MO: 8 unocc 1.573982e-01 4.283059e+00 < Energy of MO: 9 unocc 1.638803e-01 4.459447e+00 < Energy of MO: 10 unocc 1.639424e-01 4.461136e+00 < Energy of MO: 11 unocc 1.845570e-01 5.022092e+00 < Energy of MO: 12 unocc 1.934773e-01 5.264827e+00 < Energy of MO: 13 unocc 1.935293e-01 5.266241e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177688e+01 5.925838e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.406810e-06 [a.u.] < Max gradient: 1.089635e-03 [a.u.] < Rms gradient: 3.393079e-04 [a.u.] < < < < ========== START: GEDIIS step 18 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052078 < 3rd lowest eigenvalue of the augmented Hessian = 0.119209 < Calculated RFO step size = 0.003655 < Trust radius is 0.300000 < < actual energy change = -2.357646e-06 < expected energy change = -1.642783e-06 < actual/expected energy change = 1.435154 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02 < Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02 < Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02 < Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01 < Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01 < Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01 < Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01 < Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289053e+00 -3.507720e+01 < Energy of MO: 1 occ -8.693719e-01 -2.365700e+01 < Energy of MO: 2 occ -5.575078e-01 -1.517068e+01 < Energy of MO: 3 occ -5.573137e-01 -1.516540e+01 < Energy of MO: 4 occ -5.073656e-01 -1.380623e+01 < Energy of MO: 5 occ -4.362905e-01 -1.187216e+01 < Energy of MO: 6 occ -4.361984e-01 -1.186966e+01 < Energy of MO: 7 unocc 1.366123e-01 3.717438e+00 < Energy of MO: 8 unocc 1.574074e-01 4.283308e+00 < Energy of MO: 9 unocc 1.639206e-01 4.460541e+00 < Energy of MO: 10 unocc 1.639993e-01 4.462683e+00 < Energy of MO: 11 unocc 1.845231e-01 5.021168e+00 < Energy of MO: 12 unocc 1.934971e-01 5.265366e+00 < Energy of MO: 13 unocc 1.935538e-01 5.266908e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.357646e-06 [a.u.] < Max gradient: 5.626334e-04 [a.u.] < Rms gradient: 2.560687e-04 [a.u.] < < < < ========== START: GEDIIS step 19 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.050991 < 3rd lowest eigenvalue of the augmented Hessian = 0.104926 < Calculated RFO step size = 0.003852 < Trust radius is 0.300000 < < actual energy change = -1.910524e-06 < expected energy change = -1.344828e-06 < actual/expected energy change = 1.420646 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02 < Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02 < Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02 < Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01 < Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01 < Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01 < Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01 < Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289064e+00 -3.507750e+01 < Energy of MO: 1 occ -8.693095e-01 -2.365531e+01 < Energy of MO: 2 occ -5.575173e-01 -1.517094e+01 < Energy of MO: 3 occ -5.573560e-01 -1.516655e+01 < Energy of MO: 4 occ -5.073168e-01 -1.380490e+01 < Energy of MO: 5 occ -4.362864e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362227e-01 -1.187032e+01 < Energy of MO: 7 unocc 1.366262e-01 3.717818e+00 < Energy of MO: 8 unocc 1.573867e-01 4.282745e+00 < Energy of MO: 9 unocc 1.639148e-01 4.460384e+00 < Energy of MO: 10 unocc 1.640266e-01 4.463427e+00 < Energy of MO: 11 unocc 1.844911e-01 5.020298e+00 < Energy of MO: 12 unocc 1.934883e-01 5.265126e+00 < Energy of MO: 13 unocc 1.935653e-01 5.267223e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177799e+01 5.926140e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.910524e-06 [a.u.] < Max gradient: 5.194529e-04 [a.u.] < Rms gradient: 2.561507e-04 [a.u.] < < < < ========== START: GEDIIS step 20 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.048445 < 3rd lowest eigenvalue of the augmented Hessian = 0.092153 < Calculated RFO step size = 0.003565 < Trust radius is 0.300000 < < actual energy change = -1.398184e-06 < expected energy change = -9.980795e-07 < actual/expected energy change = 1.400875 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02 < Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02 < Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02 < Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01 < Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01 < Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01 < Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01 < Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289038e+00 -3.507679e+01 < Energy of MO: 1 occ -8.691891e-01 -2.365203e+01 < Energy of MO: 2 occ -5.575199e-01 -1.517101e+01 < Energy of MO: 3 occ -5.573755e-01 -1.516708e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362521e-01 -1.187112e+01 < Energy of MO: 6 occ -4.362044e-01 -1.186982e+01 < Energy of MO: 7 unocc 1.366390e-01 3.718165e+00 < Energy of MO: 8 unocc 1.573508e-01 4.281768e+00 < Energy of MO: 9 unocc 1.638902e-01 4.459714e+00 < Energy of MO: 10 unocc 1.640105e-01 4.462990e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019785e+00 < Energy of MO: 12 unocc 1.934758e-01 5.264787e+00 < Energy of MO: 13 unocc 1.935501e-01 5.266808e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177749e+01 5.926004e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.398184e-06 [a.u.] < Max gradient: 5.096594e-04 [a.u.] < Rms gradient: 2.448385e-04 [a.u.] < < < < ========== START: GEDIIS step 21 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045247 < 3rd lowest eigenvalue of the augmented Hessian = 0.088212 < Calculated RFO step size = 0.002780 < Trust radius is 0.300000 < < actual energy change = -9.018689e-07 < expected energy change = -6.490187e-07 < actual/expected energy change = 1.389589 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02 < Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02 < Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02 < Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01 < Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01 < Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01 < Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01 < Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507589e+01 < Energy of MO: 1 occ -8.690759e-01 -2.364895e+01 < Energy of MO: 2 occ -5.575179e-01 -1.517096e+01 < Energy of MO: 3 occ -5.573832e-01 -1.516729e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362195e-01 -1.187023e+01 < Energy of MO: 6 occ -4.361694e-01 -1.186887e+01 < Energy of MO: 7 unocc 1.366485e-01 3.718425e+00 < Energy of MO: 8 unocc 1.573178e-01 4.280869e+00 < Energy of MO: 9 unocc 1.638674e-01 4.459095e+00 < Energy of MO: 10 unocc 1.639790e-01 4.462131e+00 < Energy of MO: 11 unocc 1.844632e-01 5.019539e+00 < Energy of MO: 12 unocc 1.934645e-01 5.264480e+00 < Energy of MO: 13 unocc 1.935288e-01 5.266228e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177689e+01 5.925840e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.018689e-07 [a.u.] < Max gradient: 4.356745e-04 [a.u.] < Rms gradient: 1.974443e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bcb1c7418f] > ../src/molds(+0x2a302) [0x55bcb1c74302] > ../src/molds(+0x1edc5) [0x55bcb1c68dc5] > ../src/molds(+0xe645d) [0x55bcb1d3045d] > ../src/molds(+0xf04c3) [0x55bcb1d3a4c3] > ../src/molds(+0xe6900) [0x55bcb1d30900] > ../src/molds(+0xf332a) [0x55bcb1d3d32a] > ../src/molds(+0xf36a0) [0x55bcb1d3d6a0] > ../src/molds(+0x29292) [0x55bcb1c73292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe2dfd6ed0a] > ../src/molds(+0x2939a) [0x55bcb1c7339a] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.000000[MB]. < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: GEDIIS step 1 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: GEDIIS step 2 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: GEDIIS step 3 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: GEDIIS step 4 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: GEDIIS step 5 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: GEDIIS step 6 < < Taking GEDIIS step. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000626 < 2nd lowest eigenvalue of the augmented Hessian = 0.181699 < 3rd lowest eigenvalue of the augmented Hessian = 0.827881 < Calculated RFO step size = 0.043007 < Trust radius is 0.300000 < < actual energy change = -3.100328e-04 < expected energy change = -3.633666e-04 < actual/expected energy change = 0.853223 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02 < Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02 < Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02 < Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01 < Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01 < Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01 < Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01 < Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298741e+00 -3.534083e+01 < Energy of MO: 1 occ -8.620567e-01 -2.345795e+01 < Energy of MO: 2 occ -5.680605e-01 -1.545784e+01 < Energy of MO: 3 occ -5.573764e-01 -1.516711e+01 < Energy of MO: 4 occ -5.060559e-01 -1.377059e+01 < Energy of MO: 5 occ -4.394763e-01 -1.195886e+01 < Energy of MO: 6 occ -4.318762e-01 -1.175204e+01 < Energy of MO: 7 unocc 1.392696e-01 3.789750e+00 < Energy of MO: 8 unocc 1.556199e-01 4.234666e+00 < Energy of MO: 9 unocc 1.627178e-01 4.427813e+00 < Energy of MO: 10 unocc 1.664733e-01 4.530005e+00 < Energy of MO: 11 unocc 1.829564e-01 4.978537e+00 < Energy of MO: 12 unocc 1.925295e-01 5.239037e+00 < Energy of MO: 13 unocc 1.966717e-01 5.351752e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347312e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189507e+01 5.958000e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.889739e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: GEDIIS step 7 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.001494 < 2nd lowest eigenvalue of the augmented Hessian = 0.102788 < 3rd lowest eigenvalue of the augmented Hessian = 0.584121 < Calculated RFO step size = 0.106706 < Trust radius is 0.300000 < < actual energy change = -9.428358e-04 < expected energy change = -7.470878e-04 < actual/expected energy change = 1.262015 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02 < Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02 < Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02 < Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01 < Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01 < Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01 < Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01 < Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298920e+00 -3.534569e+01 < Energy of MO: 1 occ -8.655015e-01 -2.355168e+01 < Energy of MO: 2 occ -5.642310e-01 -1.535363e+01 < Energy of MO: 3 occ -5.587913e-01 -1.520561e+01 < Energy of MO: 4 occ -5.098800e-01 -1.387465e+01 < Energy of MO: 5 occ -4.366164e-01 -1.188103e+01 < Energy of MO: 6 occ -4.332556e-01 -1.178958e+01 < Energy of MO: 7 unocc 1.388652e-01 3.778743e+00 < Energy of MO: 8 unocc 1.572901e-01 4.280116e+00 < Energy of MO: 9 unocc 1.628616e-01 4.431724e+00 < Energy of MO: 10 unocc 1.648717e-01 4.486423e+00 < Energy of MO: 11 unocc 1.852310e-01 5.040434e+00 < Energy of MO: 12 unocc 1.935793e-01 5.267603e+00 < Energy of MO: 13 unocc 1.955682e-01 5.321725e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230199e+01 -3.347569e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189935e+01 5.959164e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.428358e-04 [a.u.] < Max gradient: 8.962959e-03 [a.u.] < Rms gradient: 4.504915e-03 [a.u.] < < < < ========== START: GEDIIS step 8 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000434 < 2nd lowest eigenvalue of the augmented Hessian = 0.081342 < 3rd lowest eigenvalue of the augmented Hessian = 0.537440 < Calculated RFO step size = 0.052119 < Trust radius is 0.300000 < < actual energy change = -3.128443e-04 < expected energy change = -2.167681e-04 < actual/expected energy change = 1.443221 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02 < Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02 < Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02 < Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01 < Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01 < Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01 < Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01 < Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.296378e+00 -3.527651e+01 < Energy of MO: 1 occ -8.674706e-01 -2.360526e+01 < Energy of MO: 2 occ -5.617389e-01 -1.528582e+01 < Energy of MO: 3 occ -5.587262e-01 -1.520383e+01 < Energy of MO: 4 occ -5.096222e-01 -1.386764e+01 < Energy of MO: 5 occ -4.361892e-01 -1.186941e+01 < Energy of MO: 6 occ -4.345432e-01 -1.182462e+01 < Energy of MO: 7 unocc 1.381566e-01 3.759463e+00 < Energy of MO: 8 unocc 1.576599e-01 4.290178e+00 < Energy of MO: 9 unocc 1.632436e-01 4.442121e+00 < Energy of MO: 10 unocc 1.646495e-01 4.480376e+00 < Energy of MO: 11 unocc 1.853414e-01 5.043435e+00 < Energy of MO: 12 unocc 1.937826e-01 5.273135e+00 < Energy of MO: 13 unocc 1.949328e-01 5.304433e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230230e+01 -3.347654e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.186929e+01 5.950984e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.128443e-04 [a.u.] < Max gradient: 1.094379e-02 [a.u.] < Rms gradient: 3.741262e-03 [a.u.] < < < < ========== START: GEDIIS step 9 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000306 < 2nd lowest eigenvalue of the augmented Hessian = 0.070907 < 3rd lowest eigenvalue of the augmented Hessian = 0.445111 < Calculated RFO step size = 0.042165 < Trust radius is 0.300000 < < actual energy change = -1.967718e-04 < expected energy change = -1.530912e-04 < actual/expected energy change = 1.285324 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02 < Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02 < Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02 < Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01 < Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01 < Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01 < Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01 < Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.292441e+00 -3.516939e+01 < Energy of MO: 1 occ -8.688024e-01 -2.364151e+01 < Energy of MO: 2 occ -5.593718e-01 -1.522140e+01 < Energy of MO: 3 occ -5.581261e-01 -1.518751e+01 < Energy of MO: 4 occ -5.080834e-01 -1.382576e+01 < Energy of MO: 5 occ -4.366594e-01 -1.188220e+01 < Energy of MO: 6 occ -4.354880e-01 -1.185033e+01 < Energy of MO: 7 unocc 1.372737e-01 3.735437e+00 < Energy of MO: 8 unocc 1.575652e-01 4.287602e+00 < Energy of MO: 9 unocc 1.637156e-01 4.454964e+00 < Energy of MO: 10 unocc 1.646141e-01 4.479413e+00 < Energy of MO: 11 unocc 1.847479e-01 5.027286e+00 < Energy of MO: 12 unocc 1.935864e-01 5.267795e+00 < Energy of MO: 13 unocc 1.943734e-01 5.289212e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.182098e+01 5.937837e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.967718e-04 [a.u.] < Max gradient: 8.189068e-03 [a.u.] < Rms gradient: 2.765758e-03 [a.u.] < < < < ========== START: GEDIIS step 10 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000090 < 2nd lowest eigenvalue of the augmented Hessian = 0.072268 < 3rd lowest eigenvalue of the augmented Hessian = 0.376901 < Calculated RFO step size = 0.016380 < Trust radius is 0.300000 < < actual energy change = -6.043489e-05 < expected energy change = -4.490882e-05 < actual/expected energy change = 1.345724 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02 < Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02 < Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02 < Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01 < Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01 < Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01 < Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01 < Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290228e+00 -3.510916e+01 < Energy of MO: 1 occ -8.689269e-01 -2.364489e+01 < Energy of MO: 2 occ -5.583779e-01 -1.519436e+01 < Energy of MO: 3 occ -5.577194e-01 -1.517644e+01 < Energy of MO: 4 occ -5.070459e-01 -1.379753e+01 < Energy of MO: 5 occ -4.369611e-01 -1.189041e+01 < Energy of MO: 6 occ -4.357998e-01 -1.185881e+01 < Energy of MO: 7 unocc 1.368648e-01 3.724310e+00 < Energy of MO: 8 unocc 1.573164e-01 4.280831e+00 < Energy of MO: 9 unocc 1.639715e-01 4.461928e+00 < Energy of MO: 10 unocc 1.644841e-01 4.475876e+00 < Energy of MO: 11 unocc 1.842503e-01 5.013747e+00 < Energy of MO: 12 unocc 1.934348e-01 5.263671e+00 < Energy of MO: 13 unocc 1.940290e-01 5.279840e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347724e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179297e+01 5.930216e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.043489e-05 [a.u.] < Max gradient: 3.320527e-03 [a.u.] < Rms gradient: 1.614915e-03 [a.u.] < < < < ========== START: GEDIIS step 11 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000037 < 2nd lowest eigenvalue of the augmented Hessian = 0.074216 < 3rd lowest eigenvalue of the augmented Hessian = 0.302528 < Calculated RFO step size = 0.009571 < Trust radius is 0.300000 < < actual energy change = -2.504858e-05 < expected energy change = -1.847688e-05 < actual/expected energy change = 1.355671 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02 < Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02 < Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02 < Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01 < Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01 < Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01 < Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01 < Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289118e+00 -3.507897e+01 < Energy of MO: 1 occ -8.687065e-01 -2.363890e+01 < Energy of MO: 2 occ -5.578910e-01 -1.518111e+01 < Energy of MO: 3 occ -5.575407e-01 -1.517158e+01 < Energy of MO: 4 occ -5.066259e-01 -1.378610e+01 < Energy of MO: 5 occ -4.369254e-01 -1.188944e+01 < Energy of MO: 6 occ -4.358953e-01 -1.186141e+01 < Energy of MO: 7 unocc 1.367004e-01 3.719838e+00 < Energy of MO: 8 unocc 1.571329e-01 4.275839e+00 < Energy of MO: 9 unocc 1.640656e-01 4.464489e+00 < Energy of MO: 10 unocc 1.642482e-01 4.469457e+00 < Energy of MO: 11 unocc 1.840282e-01 5.007701e+00 < Energy of MO: 12 unocc 1.933561e-01 5.261531e+00 < Energy of MO: 13 unocc 1.937864e-01 5.273239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230259e+01 -3.347731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177841e+01 5.926253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.504858e-05 [a.u.] < Max gradient: 2.185597e-03 [a.u.] < Rms gradient: 1.128586e-03 [a.u.] < < < < ========== START: GEDIIS step 12 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000020 < 2nd lowest eigenvalue of the augmented Hessian = 0.073644 < 3rd lowest eigenvalue of the augmented Hessian = 0.245777 < Calculated RFO step size = 0.007198 < Trust radius is 0.300000 < < actual energy change = -1.476561e-05 < expected energy change = -9.903022e-06 < actual/expected energy change = 1.491021 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02 < Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02 < Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02 < Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01 < Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01 < Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01 < Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01 < Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288666e+00 -3.506666e+01 < Energy of MO: 1 occ -8.685071e-01 -2.363347e+01 < Energy of MO: 2 occ -5.576634e-01 -1.517492e+01 < Energy of MO: 3 occ -5.574443e-01 -1.516895e+01 < Energy of MO: 4 occ -5.066297e-01 -1.378621e+01 < Energy of MO: 5 occ -4.367594e-01 -1.188492e+01 < Energy of MO: 6 occ -4.358604e-01 -1.186046e+01 < Energy of MO: 7 unocc 1.366478e-01 3.718405e+00 < Energy of MO: 8 unocc 1.570522e-01 4.273643e+00 < Energy of MO: 9 unocc 1.640006e-01 4.462719e+00 < Energy of MO: 10 unocc 1.640631e-01 4.464420e+00 < Energy of MO: 11 unocc 1.840264e-01 5.007653e+00 < Energy of MO: 12 unocc 1.932818e-01 5.259508e+00 < Energy of MO: 13 unocc 1.936683e-01 5.270024e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177214e+01 5.924550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.476561e-05 [a.u.] < Max gradient: 2.540788e-03 [a.u.] < Rms gradient: 9.198483e-04 [a.u.] < < < < ========== START: GEDIIS step 13 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070070 < 3rd lowest eigenvalue of the augmented Hessian = 0.185482 < Calculated RFO step size = 0.009828 < Trust radius is 0.300000 < < actual energy change = -1.623468e-05 < expected energy change = -1.118768e-05 < actual/expected energy change = 1.451121 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02 < Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02 < Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02 < Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01 < Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01 < Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01 < Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01 < Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288425e+00 -3.506011e+01 < Energy of MO: 1 occ -8.683982e-01 -2.363051e+01 < Energy of MO: 2 occ -5.575681e-01 -1.517232e+01 < Energy of MO: 3 occ -5.572565e-01 -1.516384e+01 < Energy of MO: 4 occ -5.068605e-01 -1.379249e+01 < Energy of MO: 5 occ -4.365241e-01 -1.187852e+01 < Energy of MO: 6 occ -4.357696e-01 -1.185799e+01 < Energy of MO: 7 unocc 1.366182e-01 3.717599e+00 < Energy of MO: 8 unocc 1.570360e-01 4.273200e+00 < Energy of MO: 9 unocc 1.637306e-01 4.455373e+00 < Energy of MO: 10 unocc 1.640078e-01 4.462916e+00 < Energy of MO: 11 unocc 1.841556e-01 5.011168e+00 < Energy of MO: 12 unocc 1.931848e-01 5.256869e+00 < Energy of MO: 13 unocc 1.936063e-01 5.268339e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347739e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176860e+01 5.923586e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.623468e-05 [a.u.] < Max gradient: 2.432440e-03 [a.u.] < Rms gradient: 8.323430e-04 [a.u.] < < < < ========== START: GEDIIS step 14 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062034 < 3rd lowest eigenvalue of the augmented Hessian = 0.149565 < Calculated RFO step size = 0.011292 < Trust radius is 0.300000 < < actual energy change = -1.485371e-05 < expected energy change = -1.031097e-05 < actual/expected energy change = 1.440574 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02 < Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02 < Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02 < Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01 < Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01 < Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01 < Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01 < Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288432e+00 -3.506030e+01 < Energy of MO: 1 occ -8.685126e-01 -2.363362e+01 < Energy of MO: 2 occ -5.575415e-01 -1.517160e+01 < Energy of MO: 3 occ -5.571004e-01 -1.515960e+01 < Energy of MO: 4 occ -5.071787e-01 -1.380115e+01 < Energy of MO: 5 occ -4.363317e-01 -1.187329e+01 < Energy of MO: 6 occ -4.357216e-01 -1.185668e+01 < Energy of MO: 7 unocc 1.366010e-01 3.717132e+00 < Energy of MO: 8 unocc 1.571050e-01 4.275079e+00 < Energy of MO: 9 unocc 1.635748e-01 4.451131e+00 < Energy of MO: 10 unocc 1.639449e-01 4.461204e+00 < Energy of MO: 11 unocc 1.843473e-01 5.016385e+00 < Energy of MO: 12 unocc 1.931575e-01 5.256125e+00 < Energy of MO: 13 unocc 1.935784e-01 5.267579e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347743e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176857e+01 5.923577e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.485371e-05 [a.u.] < Max gradient: 1.931642e-03 [a.u.] < Rms gradient: 7.953399e-04 [a.u.] < < < < ========== START: GEDIIS step 15 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000017 < 2nd lowest eigenvalue of the augmented Hessian = 0.053875 < 3rd lowest eigenvalue of the augmented Hessian = 0.134921 < Calculated RFO step size = 0.010867 < Trust radius is 0.300000 < < actual energy change = -1.165772e-05 < expected energy change = -8.437354e-06 < actual/expected energy change = 1.381680 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02 < Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02 < Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02 < Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01 < Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01 < Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01 < Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01 < Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288626e+00 -3.506558e+01 < Energy of MO: 1 occ -8.688351e-01 -2.364239e+01 < Energy of MO: 2 occ -5.575216e-01 -1.517105e+01 < Energy of MO: 3 occ -5.570701e-01 -1.515877e+01 < Energy of MO: 4 occ -5.074241e-01 -1.380782e+01 < Energy of MO: 5 occ -4.362348e-01 -1.187065e+01 < Energy of MO: 6 occ -4.357987e-01 -1.185878e+01 < Energy of MO: 7 unocc 1.365913e-01 3.716868e+00 < Energy of MO: 8 unocc 1.572351e-01 4.278620e+00 < Energy of MO: 9 unocc 1.636017e-01 4.451864e+00 < Energy of MO: 10 unocc 1.639078e-01 4.460194e+00 < Energy of MO: 11 unocc 1.845115e-01 5.020853e+00 < Energy of MO: 12 unocc 1.932443e-01 5.258488e+00 < Energy of MO: 13 unocc 1.935557e-01 5.266961e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177138e+01 5.924343e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.165772e-05 [a.u.] < Max gradient: 1.705972e-03 [a.u.] < Rms gradient: 7.314212e-04 [a.u.] < < < < ========== START: GEDIIS step 16 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000010 < 2nd lowest eigenvalue of the augmented Hessian = 0.051256 < 3rd lowest eigenvalue of the augmented Hessian = 0.130268 < Calculated RFO step size = 0.007010 < Trust radius is 0.300000 < < actual energy change = -6.475279e-06 < expected energy change = -4.752309e-06 < actual/expected energy change = 1.362554 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02 < Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02 < Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02 < Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01 < Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01 < Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01 < Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01 < Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288847e+00 -3.507160e+01 < Energy of MO: 1 occ -8.691562e-01 -2.365113e+01 < Energy of MO: 2 occ -5.575065e-01 -1.517065e+01 < Energy of MO: 3 occ -5.571489e-01 -1.516091e+01 < Energy of MO: 4 occ -5.074825e-01 -1.380941e+01 < Energy of MO: 5 occ -4.362356e-01 -1.187067e+01 < Energy of MO: 6 occ -4.359668e-01 -1.186335e+01 < Energy of MO: 7 unocc 1.365921e-01 3.716890e+00 < Energy of MO: 8 unocc 1.573459e-01 4.281633e+00 < Energy of MO: 9 unocc 1.637509e-01 4.455925e+00 < Energy of MO: 10 unocc 1.639131e-01 4.460338e+00 < Energy of MO: 11 unocc 1.845700e-01 5.022445e+00 < Energy of MO: 12 unocc 1.933809e-01 5.262204e+00 < Energy of MO: 13 unocc 1.935370e-01 5.266452e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177473e+01 5.925253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.475279e-06 [a.u.] < Max gradient: 1.321247e-03 [a.u.] < Rms gradient: 5.466399e-04 [a.u.] < < < < ========== START: GEDIIS step 17 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.051913 < 3rd lowest eigenvalue of the augmented Hessian = 0.126686 < Calculated RFO step size = 0.004182 < Trust radius is 0.300000 < < actual energy change = -3.406810e-06 < expected energy change = -2.432170e-06 < actual/expected energy change = 1.400728 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02 < Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02 < Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02 < Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01 < Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01 < Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01 < Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01 < Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288987e+00 -3.507540e+01 < Energy of MO: 1 occ -8.693304e-01 -2.365587e+01 < Energy of MO: 2 occ -5.575020e-01 -1.517052e+01 < Energy of MO: 3 occ -5.572433e-01 -1.516348e+01 < Energy of MO: 4 occ -5.074333e-01 -1.380807e+01 < Energy of MO: 5 occ -4.362674e-01 -1.187153e+01 < Energy of MO: 6 occ -4.361132e-01 -1.186734e+01 < Energy of MO: 7 unocc 1.366003e-01 3.717113e+00 < Energy of MO: 8 unocc 1.573982e-01 4.283059e+00 < Energy of MO: 9 unocc 1.638803e-01 4.459447e+00 < Energy of MO: 10 unocc 1.639424e-01 4.461136e+00 < Energy of MO: 11 unocc 1.845570e-01 5.022092e+00 < Energy of MO: 12 unocc 1.934773e-01 5.264827e+00 < Energy of MO: 13 unocc 1.935293e-01 5.266241e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177688e+01 5.925838e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.406810e-06 [a.u.] < Max gradient: 1.089635e-03 [a.u.] < Rms gradient: 3.393079e-04 [a.u.] < < < < ========== START: GEDIIS step 18 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052078 < 3rd lowest eigenvalue of the augmented Hessian = 0.119209 < Calculated RFO step size = 0.003655 < Trust radius is 0.300000 < < actual energy change = -2.357646e-06 < expected energy change = -1.642783e-06 < actual/expected energy change = 1.435154 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02 < Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02 < Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02 < Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01 < Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01 < Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01 < Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01 < Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289053e+00 -3.507720e+01 < Energy of MO: 1 occ -8.693719e-01 -2.365700e+01 < Energy of MO: 2 occ -5.575078e-01 -1.517068e+01 < Energy of MO: 3 occ -5.573137e-01 -1.516540e+01 < Energy of MO: 4 occ -5.073656e-01 -1.380623e+01 < Energy of MO: 5 occ -4.362905e-01 -1.187216e+01 < Energy of MO: 6 occ -4.361984e-01 -1.186966e+01 < Energy of MO: 7 unocc 1.366123e-01 3.717438e+00 < Energy of MO: 8 unocc 1.574074e-01 4.283308e+00 < Energy of MO: 9 unocc 1.639206e-01 4.460541e+00 < Energy of MO: 10 unocc 1.639993e-01 4.462683e+00 < Energy of MO: 11 unocc 1.845231e-01 5.021168e+00 < Energy of MO: 12 unocc 1.934971e-01 5.265366e+00 < Energy of MO: 13 unocc 1.935538e-01 5.266908e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.357646e-06 [a.u.] < Max gradient: 5.626334e-04 [a.u.] < Rms gradient: 2.560687e-04 [a.u.] < < < < ========== START: GEDIIS step 19 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.050991 < 3rd lowest eigenvalue of the augmented Hessian = 0.104926 < Calculated RFO step size = 0.003852 < Trust radius is 0.300000 < < actual energy change = -1.910524e-06 < expected energy change = -1.344828e-06 < actual/expected energy change = 1.420646 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02 < Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02 < Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02 < Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01 < Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01 < Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01 < Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01 < Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289064e+00 -3.507750e+01 < Energy of MO: 1 occ -8.693095e-01 -2.365531e+01 < Energy of MO: 2 occ -5.575173e-01 -1.517094e+01 < Energy of MO: 3 occ -5.573560e-01 -1.516655e+01 < Energy of MO: 4 occ -5.073168e-01 -1.380490e+01 < Energy of MO: 5 occ -4.362864e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362227e-01 -1.187032e+01 < Energy of MO: 7 unocc 1.366262e-01 3.717818e+00 < Energy of MO: 8 unocc 1.573867e-01 4.282745e+00 < Energy of MO: 9 unocc 1.639148e-01 4.460384e+00 < Energy of MO: 10 unocc 1.640266e-01 4.463427e+00 < Energy of MO: 11 unocc 1.844911e-01 5.020298e+00 < Energy of MO: 12 unocc 1.934883e-01 5.265126e+00 < Energy of MO: 13 unocc 1.935653e-01 5.267223e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177799e+01 5.926140e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.910524e-06 [a.u.] < Max gradient: 5.194529e-04 [a.u.] < Rms gradient: 2.561507e-04 [a.u.] < < < < ========== START: GEDIIS step 20 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.048445 < 3rd lowest eigenvalue of the augmented Hessian = 0.092153 < Calculated RFO step size = 0.003565 < Trust radius is 0.300000 < < actual energy change = -1.398184e-06 < expected energy change = -9.980795e-07 < actual/expected energy change = 1.400875 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02 < Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02 < Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02 < Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01 < Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01 < Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01 < Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01 < Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289038e+00 -3.507679e+01 < Energy of MO: 1 occ -8.691891e-01 -2.365203e+01 < Energy of MO: 2 occ -5.575199e-01 -1.517101e+01 < Energy of MO: 3 occ -5.573755e-01 -1.516708e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362521e-01 -1.187112e+01 < Energy of MO: 6 occ -4.362044e-01 -1.186982e+01 < Energy of MO: 7 unocc 1.366390e-01 3.718165e+00 < Energy of MO: 8 unocc 1.573508e-01 4.281768e+00 < Energy of MO: 9 unocc 1.638902e-01 4.459714e+00 < Energy of MO: 10 unocc 1.640105e-01 4.462990e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019785e+00 < Energy of MO: 12 unocc 1.934758e-01 5.264787e+00 < Energy of MO: 13 unocc 1.935501e-01 5.266808e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177749e+01 5.926004e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.398184e-06 [a.u.] < Max gradient: 5.096594e-04 [a.u.] < Rms gradient: 2.448385e-04 [a.u.] < < < < ========== START: GEDIIS step 21 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045247 < 3rd lowest eigenvalue of the augmented Hessian = 0.088212 < Calculated RFO step size = 0.002780 < Trust radius is 0.300000 < < actual energy change = -9.018689e-07 < expected energy change = -6.490187e-07 < actual/expected energy change = 1.389589 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02 < Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02 < Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02 < Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01 < Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01 < Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01 < Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01 < Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507589e+01 < Energy of MO: 1 occ -8.690759e-01 -2.364895e+01 < Energy of MO: 2 occ -5.575179e-01 -1.517096e+01 < Energy of MO: 3 occ -5.573832e-01 -1.516729e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362195e-01 -1.187023e+01 < Energy of MO: 6 occ -4.361694e-01 -1.186887e+01 < Energy of MO: 7 unocc 1.366485e-01 3.718425e+00 < Energy of MO: 8 unocc 1.573178e-01 4.280869e+00 < Energy of MO: 9 unocc 1.638674e-01 4.459095e+00 < Energy of MO: 10 unocc 1.639790e-01 4.462131e+00 < Energy of MO: 11 unocc 1.844632e-01 5.019539e+00 < Energy of MO: 12 unocc 1.934645e-01 5.264480e+00 < Energy of MO: 13 unocc 1.935288e-01 5.266228e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177689e+01 5.925840e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.018689e-07 [a.u.] < Max gradient: 4.356745e-04 [a.u.] < Rms gradient: 1.974443e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561ca732f18f] > ../src/molds(+0x2a302) [0x561ca732f302] > ../src/molds(+0x1edc5) [0x561ca7323dc5] > ../src/molds(+0xe645d) [0x561ca73eb45d] > ../src/molds(+0xf04c3) [0x561ca73f54c3] > ../src/molds(+0xe6900) [0x561ca73eb900] > ../src/molds(+0xf332a) [0x561ca73f832a] > ../src/molds(+0xf36a0) [0x561ca73f86a0] > ../src/molds(+0x29292) [0x561ca732e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff2a7d28d0a] > ../src/molds(+0x2939a) [0x561ca732e39a] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.000000[MB]. < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- --------- Test of PM3/HF-MC --------------------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 --------------------------------------------------- --------- Test of PM3/CIS-singlet-MC ---------- --------- Without Davidson for the CIS ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9) < Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7) < Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7) < Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10) < Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10) < Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13) < Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9) < Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7) < Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11) < Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11) < Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9) < Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8) < Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12) < Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13) < Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12) < Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8) < Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9) < Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10) < Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12) < Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13) < Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11) < Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7) < Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7) < Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8) < Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8) < Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9) < Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9) < Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10) < Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10) < Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12) < Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11) < Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11) < Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12) < Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13) < Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13) < Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7) < Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8) < Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9) < Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10) < Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12) < Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13) < Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11) < Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7) < Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8) < Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9) < Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10) < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) > Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) > Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) > Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) > Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) > Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) > Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) > Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) > Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) > Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) > Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) > Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) > Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) > Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) > Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) > Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) > Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) > Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) > Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) > Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) > Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) > Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) > Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) > Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) > Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) > Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) > Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) > Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) > Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) > Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) > Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) > Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) > Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) > Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) > Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) > Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) > Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) > Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) > Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) > Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) > Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) > Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) > Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) > Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) > Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) > Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) > Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) > Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 < Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01 < Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01 < Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01 < Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01 < Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01 < Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01 < Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01 < Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01 < Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01 < Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01 < Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02 < Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01 < Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01 < Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01 < Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01 < Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01 < Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01 < Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01 < Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01 < Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01 < Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01 < Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01 < Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01 < Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01 < Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01 < Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01 < Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01 < Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01 < Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01 < Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01 < Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01 < Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01 < Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01 < Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01 < Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01 < Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01 < Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01 < Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01 < Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01 < Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01 < Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01 < Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01 < Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01 < Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01 < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 > Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 > Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 > Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 > Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 > Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 > Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 > Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 > Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 > Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 > Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 > Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 > Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 > Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 > Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 > Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 > Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 > Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 > Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 > Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 > Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 > Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 > Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 > Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 > Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 > Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 > Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 > Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 > Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 > Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 > Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 > Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 > Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 > Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 > Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 > Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 > Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 > Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 > Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 > Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 > Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 > Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 > Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 > Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 > Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 > Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 > Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 > Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 > Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 > Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 > Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 < Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01 < Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01 < Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01 < Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01 < Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01 < Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01 < Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01 < Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01 < Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01 < Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01 < Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01 < Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01 < Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01 < Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01 < Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01 < Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01 < Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01 < Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01 < Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01 < Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01 < Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01 < Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01 < Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01 < Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01 < Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01 < Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01 < Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01 < Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01 < Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01 < Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01 < Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01 < Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01 < Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01 < Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01 < Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01 < Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01 < Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01 < Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01 < Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01 < Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01 < Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01 < Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01 < Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01 < Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01 < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 > Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 > Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 > Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 > Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 > Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 > Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 > Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 > Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 > Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 > Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 > Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 > Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 > Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 > Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 > Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 > Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 > Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 > Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 > Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 > Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 > Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 > Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 > Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 > Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 > Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 > Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 > Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 > Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 > Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 > Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 > Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 > Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 > Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 > Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 > Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 > Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 > Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 > Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 > Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 > Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 > Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 > Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 > Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 > Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 > Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 > Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 > Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 > Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 > Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 > Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 < Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 < Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 < Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 < Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 < Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 < Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 < Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 < Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 < Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 < Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 < Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 < Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 < Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 < Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 < Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 < Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 < Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 < Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 < Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 < Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 < Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 < Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 < Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 < Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 < Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 < Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 < Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 < Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 < Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 < Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 < Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 < Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 < Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 < Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 < Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 < Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 < Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 < Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 < Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 < Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 < Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 < Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 < Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 > Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 > Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 > Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 > Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 > Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 > Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 > Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 > Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 > Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 > Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 > Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 > Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 > Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 > Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 > Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 > Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 > Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 > Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 > Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 > Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 > Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 > Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 > Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 > Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 > Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 > Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 > Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 > Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 > Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 > Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 > Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 > Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 > Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 > Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 > Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 > Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 > Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 > Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 > Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 > Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 > Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 > Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 > Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 > Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 > Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 > Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 > Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 > Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 > Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) > Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) > Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) > Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) > Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) > Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) > Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) > Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) > Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) > Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) > Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) > Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) > Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) > Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) > Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) > Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) > Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) > Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) > Excitation energies: 40 8.675121e-01 2.360640e+01 9.345807e-01 (1 -> 11) > Excitation energies: 41 8.921136e-01 2.427584e+01 9.433915e-01 (1 -> 12) > Excitation energies: 42 9.107063e-01 2.478178e+01 9.227330e-01 (1 -> 13) > Excitation energies: 43 9.754928e-01 2.654472e+01 9.737184e-01 (0 -> 7) > Excitation energies: 44 1.006641e+00 2.739232e+01 9.815556e-01 (0 -> 8) > Excitation energies: 45 1.008032e+00 2.743017e+01 9.809177e-01 (0 -> 9) > Excitation energies: 46 1.042917e+00 2.837945e+01 9.846879e-01 (0 -> 10) > Excitation energies: 47 1.380451e+00 3.756429e+01 9.849439e-01 (0 -> 11) > Excitation energies: 48 1.426108e+00 3.880668e+01 9.785948e-01 (0 -> 12) > Excitation energies: 49 1.444389e+00 3.930414e+01 9.770593e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 > Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 > Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 > Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 > Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 > Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 > Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 > Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 > Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 > Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 > Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 > Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 > Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 > Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 > Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 > Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 > Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 > Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 > Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 > Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 > Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 > Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 > Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 > Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 > Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 > Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 > Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 > Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 > Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 > Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 > Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 > Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 > Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 > Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 > Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 > Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 > Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 > Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 > Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 > Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 > Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 > Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 > Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 > Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 > Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 > Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 > Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 > Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 > Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 > Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 > Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 > Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 > Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 > Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 > Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 > Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 > Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 > Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 > Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 > Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 > Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 > Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 > Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 > Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 > Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 > Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 > Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 > Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 > Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 > Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 > Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 > Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 > Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 > Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 > Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 > Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 > Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 > Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 > Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 > Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 > Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 > Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 > Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 > Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 > Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 > Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 > Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 > Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 > Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 > Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 > Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 > Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 > Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 > Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 > Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 > Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 > Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 > Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 > Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 > Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 > Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 > Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 > Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 > Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 > Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 > Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 > Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 > Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 > Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 > Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 > Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 > Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 > Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 > Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 > Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 > Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 > Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 > Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 > Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 > Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 > Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 > Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 > Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 > Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 > Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 > Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 > Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 > Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 > Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 > Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 > Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 > Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 > Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 > Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 > Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 > Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 > Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 > Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 > Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 > Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 > Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 > Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 > Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 > Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 > Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 > Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.997244e+00 1.087714e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 -5.048537e-02 -1.373788e+00 8.028431e-04 (6 -> 7) > Excitation energies: 2 -3.335566e-02 -9.076609e-01 8.561176e-02 (6 -> 7) > Excitation energies: 3 -2.010670e-02 -5.471355e-01 2.484573e-02 (6 -> 9) > Excitation energies: 4 2.189223e-02 5.957226e-01 9.724005e-01 (6 -> 7) > Excitation energies: 5 4.267944e-02 1.161376e+00 9.646236e-01 (6 -> 8) > Excitation energies: 6 4.570519e-02 1.243711e+00 9.644411e-01 (6 -> 9) > Excitation energies: 7 7.925386e-02 2.156625e+00 7.005630e-02 (6 -> 7) > Excitation energies: 8 8.173840e-02 2.224233e+00 6.180833e-02 (6 -> 7) > Excitation energies: 9 1.475373e-01 4.014726e+00 8.199553e-02 (6 -> 11) > Excitation energies: 10 1.860897e-01 5.063798e+00 5.505211e-02 (6 -> 8) > Excitation energies: 11 1.881126e-01 5.118844e+00 5.326817e-02 (6 -> 9) > Excitation energies: 12 2.031223e-01 5.527283e+00 1.959099e-01 (6 -> 10) > Excitation energies: 13 2.566897e-01 6.984939e+00 9.213504e-01 (5 -> 11) > Excitation energies: 14 2.742889e-01 7.463841e+00 3.365251e-02 (5 -> 11) > Excitation energies: 15 2.758363e-01 7.505948e+00 1.280490e-01 (5 -> 11) > Excitation energies: 16 2.991374e-01 8.140009e+00 -2.368933e-01 (5 -> 13) > Excitation energies: 17 2.996659e-01 8.154389e+00 1.264076e-01 (5 -> 12) > Excitation energies: 18 3.000356e-01 8.164450e+00 5.715397e-01 (5 -> 13) > Excitation energies: 19 3.007550e-01 8.184025e+00 3.117402e-01 (5 -> 12) > Excitation energies: 20 3.012703e-01 8.198048e+00 1.076430e-01 (5 -> 12) > Excitation energies: 21 3.020101e-01 8.218178e+00 8.117811e-01 (5 -> 12) > Excitation energies: 22 3.402894e-01 9.259819e+00 5.278084e-01 (6 -> 11) > Excitation energies: 23 3.439433e-01 9.359249e+00 9.005644e-01 (6 -> 12) > Excitation energies: 24 3.663290e-01 9.968400e+00 1.440360e-01 (6 -> 13) > Excitation energies: 25 3.668130e-01 9.981570e+00 8.298888e-01 (6 -> 13) > Excitation energies: 26 4.107952e-01 1.117840e+01 5.692893e-01 (6 -> 11) > Excitation energies: 27 4.872158e-01 1.325792e+01 2.656765e-01 (4 -> 11) > Excitation energies: 28 5.330950e-01 1.450637e+01 1.659211e-01 (4 -> 12) > Excitation energies: 29 5.438177e-01 1.479815e+01 1.210674e-01 (4 -> 11) > Excitation energies: 30 5.482461e-01 1.491866e+01 7.098440e-02 (4 -> 12) > Excitation energies: 31 5.569623e-01 1.515584e+01 9.175049e-01 (4 -> 11) > Excitation energies: 32 5.875156e-01 1.598724e+01 9.064966e-01 (4 -> 12) > Excitation energies: 33 6.056709e-01 1.648128e+01 9.186177e-01 (4 -> 13) > Excitation energies: 34 6.991308e-01 1.902447e+01 9.951398e-01 (2 -> 11) > Excitation energies: 35 7.034598e-01 1.914227e+01 9.918955e-01 (3 -> 11) > Excitation energies: 36 7.601424e-01 2.068469e+01 9.956996e-01 (2 -> 12) > Excitation energies: 37 7.625515e-01 2.075025e+01 9.925476e-01 (3 -> 12) > Excitation energies: 38 7.778525e-01 2.116661e+01 9.966701e-01 (2 -> 13) > Excitation energies: 39 7.824765e-01 2.129244e+01 9.929030e-01 (3 -> 13) > Excitation energies: 40 8.674338e-01 2.360426e+01 9.356116e-01 (1 -> 11) > Excitation energies: 41 8.943073e-01 2.433554e+01 9.406446e-01 (1 -> 12) > Excitation energies: 42 9.144804e-01 2.488448e+01 9.216807e-01 (1 -> 13) > Excitation energies: 43 9.714842e-01 2.643564e+01 9.705394e-01 (0 -> 7) > Excitation energies: 44 1.003293e+00 2.730122e+01 9.905532e-01 (0 -> 8) > Excitation energies: 45 1.005193e+00 2.735291e+01 9.900198e-01 (0 -> 9) > Excitation energies: 46 1.044141e+00 2.841276e+01 9.848828e-01 (0 -> 10) > Excitation energies: 47 1.379063e+00 3.752651e+01 9.848816e-01 (0 -> 11) > Excitation energies: 48 1.427388e+00 3.884152e+01 9.781969e-01 (0 -> 12) > Excitation energies: 49 1.446617e+00 3.936477e+01 9.769355e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 > Total dipole moment: 1 6.735857e+00 -1.812527e-01 -3.278114e-02 6.738375e+00 1.712084e+01 -4.606985e-01 -8.332136e-02 1.712724e+01 > Total dipole moment: 2 6.744596e+00 -1.814605e-01 -3.275016e-02 6.747116e+00 1.714306e+01 -4.612267e-01 -8.324262e-02 1.714946e+01 > Total dipole moment: 3 6.737468e+00 -1.813017e-01 -3.277777e-02 6.739986e+00 1.712494e+01 -4.608231e-01 -8.331280e-02 1.713134e+01 > Total dipole moment: 4 7.861434e+00 -2.081250e-01 -2.884086e-02 7.864241e+00 1.998178e+01 -5.290010e-01 -7.330617e-02 1.998891e+01 > Total dipole moment: 5 7.896689e+00 -2.232337e-01 -3.099201e-02 7.899905e+00 2.007139e+01 -5.674036e-01 -7.877386e-02 2.007956e+01 > Total dipole moment: 6 7.886755e+00 -2.216049e-01 -3.178638e-02 7.889932e+00 2.004614e+01 -5.632636e-01 -8.079294e-02 2.005421e+01 > Total dipole moment: 7 6.742730e+00 -1.816228e-01 -3.283124e-02 6.745255e+00 1.713831e+01 -4.616391e-01 -8.344870e-02 1.714473e+01 > Total dipole moment: 8 6.746419e+00 -1.816145e-01 -3.281862e-02 6.748943e+00 1.714769e+01 -4.616182e-01 -8.341662e-02 1.715411e+01 > Total dipole moment: 9 6.732071e+00 -1.841501e-01 -3.371956e-02 6.734674e+00 1.711122e+01 -4.680629e-01 -8.570659e-02 1.711784e+01 > Total dipole moment: 10 6.739637e+00 -1.813848e-01 -3.277622e-02 6.742157e+00 1.713045e+01 -4.610343e-01 -8.330885e-02 1.713686e+01 > Total dipole moment: 11 6.739279e+00 -1.813339e-01 -3.277855e-02 6.741798e+00 1.712954e+01 -4.609049e-01 -8.331478e-02 1.713594e+01 > Total dipole moment: 12 6.696432e+00 -1.913055e-01 -3.626091e-02 6.699262e+00 1.702064e+01 -4.862502e-01 -9.216607e-02 1.702783e+01 > Total dipole moment: 13 6.629567e+00 -5.865639e-01 -1.526236e-01 6.657215e+00 1.685068e+01 -1.490897e+00 -3.879306e-01 1.692096e+01 > Total dipole moment: 14 6.735873e+00 -1.818965e-01 -3.293468e-02 6.738409e+00 1.712089e+01 -4.623350e-01 -8.371162e-02 1.712733e+01 > Total dipole moment: 15 6.737405e+00 -1.869804e-01 -3.504892e-02 6.740091e+00 1.712478e+01 -4.752569e-01 -8.908548e-02 1.713161e+01 > Total dipole moment: 16 6.735199e+00 -1.487489e-01 -3.389674e-02 6.736927e+00 1.711917e+01 -3.780820e-01 -8.615693e-02 1.712356e+01 > Total dipole moment: 17 6.739721e+00 -1.901258e-01 -3.192064e-02 6.742478e+00 1.713067e+01 -4.832516e-01 -8.113419e-02 1.713767e+01 > Total dipole moment: 18 6.609020e+00 5.064071e-02 -6.223783e-02 6.609507e+00 1.679846e+01 1.287159e-01 -1.581928e-01 1.679969e+01 > Total dipole moment: 19 6.761241e+00 -2.347177e-01 -2.727261e-02 6.765369e+00 1.718537e+01 -5.965929e-01 -6.932006e-02 1.719586e+01 > Total dipole moment: 20 6.733537e+00 -1.884787e-01 -3.325682e-02 6.736257e+00 1.711495e+01 -4.790652e-01 -8.453042e-02 1.712186e+01 > Total dipole moment: 21 6.841433e+00 -5.021285e-01 -9.807590e-04 6.859836e+00 1.738919e+01 -1.276284e+00 -2.492841e-03 1.743597e+01 > Total dipole moment: 22 6.571453e+00 -2.012883e-01 -6.975290e-02 6.574905e+00 1.670297e+01 -5.116238e-01 -1.772942e-01 1.671175e+01 > Total dipole moment: 23 6.550915e+00 -6.633894e-01 1.900853e-02 6.584446e+00 1.665077e+01 -1.686168e+00 4.831486e-02 1.673600e+01 > Total dipole moment: 24 6.723463e+00 -1.551314e-01 -3.307003e-02 6.725334e+00 1.708934e+01 -3.943048e-01 -8.405566e-02 1.709410e+01 > Total dipole moment: 25 6.426222e+00 7.131794e-01 -2.055790e-02 6.465708e+00 1.633383e+01 1.812722e+00 -5.225298e-02 1.643419e+01 > Total dipole moment: 26 6.552127e+00 -2.206742e-01 -7.976711e-02 6.556327e+00 1.665385e+01 -5.608981e-01 -2.027478e-01 1.666452e+01 > Total dipole moment: 27 6.651535e+00 -2.206958e-01 -4.626065e-02 6.655356e+00 1.690652e+01 -5.609528e-01 -1.175829e-01 1.691623e+01 > Total dipole moment: 28 6.678267e+00 -2.074208e-01 -3.269613e-02 6.681567e+00 1.697446e+01 -5.272112e-01 -8.310529e-02 1.698285e+01 > Total dipole moment: 29 6.719620e+00 -1.884605e-01 -3.497300e-02 6.722353e+00 1.707957e+01 -4.790189e-01 -8.889253e-02 1.708652e+01 > Total dipole moment: 30 6.728588e+00 -1.852066e-01 -3.267229e-02 6.731216e+00 1.710237e+01 -4.707483e-01 -8.304469e-02 1.710905e+01 > Total dipole moment: 31 5.759968e+00 -5.646460e-01 -1.554218e-01 5.789664e+00 1.464038e+01 -1.435187e+00 -3.950428e-01 1.471586e+01 > Total dipole moment: 32 6.111552e+00 -6.270883e-01 1.596865e-02 6.143660e+00 1.553402e+01 -1.593900e+00 4.058827e-02 1.561563e+01 > Total dipole moment: 33 5.930060e+00 7.583411e-01 -2.162728e-02 5.978391e+00 1.507271e+01 1.927511e+00 -5.497107e-02 1.519556e+01 > Total dipole moment: 34 5.377066e+00 -6.620954e-01 -1.699053e-01 5.420339e+00 1.366714e+01 -1.682879e+00 -4.318564e-01 1.377713e+01 > Total dipole moment: 35 5.378819e+00 -6.578120e-01 -1.747606e-01 5.421712e+00 1.367160e+01 -1.671992e+00 -4.441972e-01 1.378062e+01 > Total dipole moment: 36 5.793420e+00 -6.699918e-01 2.908188e-02 5.832105e+00 1.472541e+01 -1.702950e+00 7.391877e-02 1.482373e+01 > Total dipole moment: 37 5.796765e+00 -6.679550e-01 2.485177e-02 5.835175e+00 1.473391e+01 -1.697773e+00 6.316691e-02 1.483154e+01 > Total dipole moment: 38 5.634377e+00 8.501193e-01 -1.006569e-02 5.698158e+00 1.432116e+01 2.160788e+00 -2.558444e-02 1.448328e+01 > Total dipole moment: 39 5.637362e+00 8.554540e-01 -1.465171e-02 5.701917e+00 1.432875e+01 2.174348e+00 -3.724093e-02 1.449283e+01 > Total dipole moment: 40 6.075126e+00 -6.110106e-01 -1.600533e-01 6.107872e+00 1.544143e+01 -1.553034e+00 -4.068149e-01 1.552467e+01 > Total dipole moment: 41 6.407203e+00 -6.570176e-01 2.203494e-02 6.440839e+00 1.628549e+01 -1.669972e+00 5.600724e-02 1.637098e+01 > Total dipole moment: 42 6.263761e+00 7.400052e-01 -2.005918e-02 6.307354e+00 1.592090e+01 1.880906e+00 -5.098535e-02 1.603170e+01 > Total dipole moment: 43 7.436738e+00 -1.884914e-01 -3.333227e-02 7.439201e+00 1.890231e+01 -4.790974e-01 -8.472220e-02 1.890857e+01 > Total dipole moment: 44 7.469712e+00 -1.961639e-01 -3.079229e-02 7.472351e+00 1.898612e+01 -4.985991e-01 -7.826620e-02 1.899283e+01 > Total dipole moment: 45 7.469271e+00 -1.943159e-01 -3.162133e-02 7.471865e+00 1.898500e+01 -4.939017e-01 -8.037343e-02 1.899159e+01 > Total dipole moment: 46 5.334769e+00 -3.474087e-01 -1.266434e-01 5.347569e+00 1.355963e+01 -8.830249e-01 -3.218956e-01 1.359217e+01 > Total dipole moment: 47 5.727034e+00 -6.683875e-01 -1.738396e-01 5.768525e+00 1.455667e+01 -1.698872e+00 -4.418564e-01 1.466213e+01 > Total dipole moment: 48 6.142773e+00 -6.809322e-01 2.528273e-02 6.180450e+00 1.561337e+01 -1.730757e+00 6.426230e-02 1.570914e+01 > Total dipole moment: 49 5.985600e+00 8.390196e-01 -1.456636e-02 6.044135e+00 1.521388e+01 2.132576e+00 -3.702400e-02 1.536266e+01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 > Electronic dipole moment: 1 6.790893e+00 -1.620867e-01 -2.429469e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175096e-03 1.726565e+01 > Electronic dipole moment: 2 6.799632e+00 -1.622945e-01 -2.398492e-03 6.801569e+00 1.728294e+01 -4.125115e-01 -6.096359e-03 1.728787e+01 > Electronic dipole moment: 3 6.792504e+00 -1.621357e-01 -2.426099e-03 6.794439e+00 1.726483e+01 -4.121079e-01 -6.166531e-03 1.726974e+01 > Electronic dipole moment: 4 7.916469e+00 -1.889589e-01 1.510810e-03 7.918724e+00 2.012166e+01 -4.802858e-01 3.840098e-03 2.012739e+01 > Electronic dipole moment: 5 7.951725e+00 -2.040677e-01 -6.403434e-04 7.954343e+00 2.021127e+01 -5.186884e-01 -1.627591e-03 2.021793e+01 > Electronic dipole moment: 6 7.941791e+00 -2.024389e-01 -1.434713e-03 7.944371e+00 2.018602e+01 -5.145484e-01 -3.646678e-03 2.019258e+01 > Electronic dipole moment: 7 6.797765e+00 -1.624567e-01 -2.479570e-03 6.799707e+00 1.727820e+01 -4.129239e-01 -6.302439e-03 1.728313e+01 > Electronic dipole moment: 8 6.801455e+00 -1.624485e-01 -2.466949e-03 6.803395e+00 1.728758e+01 -4.129030e-01 -6.270360e-03 1.729251e+01 > Electronic dipole moment: 9 6.787107e+00 -1.649840e-01 -3.367889e-03 6.789113e+00 1.725111e+01 -4.193477e-01 -8.560322e-03 1.725621e+01 > Electronic dipole moment: 10 6.794673e+00 -1.622188e-01 -2.424546e-03 6.796609e+00 1.727034e+01 -4.123191e-01 -6.162582e-03 1.727526e+01 > Electronic dipole moment: 11 6.794315e+00 -1.621679e-01 -2.426880e-03 6.796250e+00 1.726943e+01 -4.121897e-01 -6.168515e-03 1.727435e+01 > Electronic dipole moment: 12 6.751468e+00 -1.721395e-01 -5.909243e-03 6.753664e+00 1.716052e+01 -4.375350e-01 -1.501980e-02 1.716611e+01 > Electronic dipole moment: 13 6.684603e+00 -5.673978e-01 -1.222719e-01 6.709755e+00 1.699057e+01 -1.442182e+00 -3.107843e-01 1.705450e+01 > Electronic dipole moment: 14 6.790909e+00 -1.627305e-01 -2.583010e-03 6.792859e+00 1.726077e+01 -4.136198e-01 -6.565357e-03 1.726573e+01 > Electronic dipole moment: 15 6.792441e+00 -1.678144e-01 -4.697247e-03 6.794516e+00 1.726467e+01 -4.265417e-01 -1.193921e-02 1.726994e+01 > Electronic dipole moment: 16 6.790235e+00 -1.295829e-01 -3.545070e-03 6.791472e+00 1.725906e+01 -3.293668e-01 -9.010670e-03 1.726220e+01 > Electronic dipole moment: 17 6.794757e+00 -1.709597e-01 -1.568971e-03 6.796907e+00 1.727055e+01 -4.345364e-01 -3.987926e-03 1.727602e+01 > Electronic dipole moment: 18 6.664055e+00 6.980674e-02 -3.188616e-02 6.664497e+00 1.693834e+01 1.774311e-01 -8.104654e-02 1.693947e+01 > Electronic dipole moment: 19 6.816277e+00 -2.155516e-01 3.079064e-03 6.819685e+00 1.732525e+01 -5.478777e-01 7.826203e-03 1.733391e+01 > Electronic dipole moment: 20 6.788573e+00 -1.693127e-01 -2.905148e-03 6.790685e+00 1.725483e+01 -4.303500e-01 -7.384151e-03 1.726020e+01 > Electronic dipole moment: 21 6.896469e+00 -4.829625e-01 2.937091e-02 6.913422e+00 1.752908e+01 -1.227569e+00 7.465342e-02 1.757217e+01 > Electronic dipole moment: 22 6.626489e+00 -1.821222e-01 -3.940123e-02 6.629108e+00 1.684286e+01 -4.629086e-01 -1.001480e-01 1.684952e+01 > Electronic dipole moment: 23 6.605951e+00 -6.442234e-01 4.936020e-02 6.637473e+00 1.679066e+01 -1.637453e+00 1.254611e-01 1.687078e+01 > Electronic dipole moment: 24 6.778499e+00 -1.359654e-01 -2.718364e-03 6.779863e+00 1.722923e+01 -3.455896e-01 -6.909393e-03 1.723270e+01 > Electronic dipole moment: 25 6.481258e+00 7.323454e-01 9.793769e-03 6.522510e+00 1.647372e+01 1.861437e+00 2.489328e-02 1.657857e+01 > Electronic dipole moment: 26 6.607162e+00 -2.015082e-01 -4.941544e-02 6.610419e+00 1.679374e+01 -5.121829e-01 -1.256015e-01 1.680201e+01 > Electronic dipole moment: 27 6.706570e+00 -2.015298e-01 -1.590898e-02 6.709616e+00 1.704640e+01 -5.122376e-01 -4.043659e-02 1.705415e+01 > Electronic dipole moment: 28 6.733303e+00 -1.882548e-01 -2.344461e-03 6.735934e+00 1.711435e+01 -4.784960e-01 -5.959028e-03 1.712104e+01 > Electronic dipole moment: 29 6.774656e+00 -1.692944e-01 -4.621335e-03 6.776772e+00 1.721946e+01 -4.303037e-01 -1.174626e-02 1.722484e+01 > Electronic dipole moment: 30 6.783624e+00 -1.660406e-01 -2.320619e-03 6.785656e+00 1.724226e+01 -4.220331e-01 -5.898427e-03 1.724742e+01 > Electronic dipole moment: 31 5.815004e+00 -5.454800e-01 -1.250701e-01 5.841871e+00 1.478027e+01 -1.386472e+00 -3.178965e-01 1.484856e+01 > Electronic dipole moment: 32 6.166588e+00 -6.079222e-01 4.632032e-02 6.196654e+00 1.567391e+01 -1.545185e+00 1.177345e-01 1.575033e+01 > Electronic dipole moment: 33 5.985096e+00 7.775072e-01 8.724392e-03 6.035393e+00 1.521260e+01 1.976227e+00 2.217520e-02 1.534044e+01 > Electronic dipole moment: 34 5.432101e+00 -6.429294e-01 -1.395537e-01 5.471797e+00 1.380703e+01 -1.634164e+00 -3.547101e-01 1.390792e+01 > Electronic dipole moment: 35 5.433855e+00 -6.386460e-01 -1.444089e-01 5.473162e+00 1.381149e+01 -1.623276e+00 -3.670510e-01 1.391139e+01 > Electronic dipole moment: 36 5.848456e+00 -6.508258e-01 5.943355e-02 5.884857e+00 1.486529e+01 -1.654234e+00 1.510650e-01 1.495782e+01 > Electronic dipole moment: 37 5.851801e+00 -6.487890e-01 5.520344e-02 5.887916e+00 1.487380e+01 -1.649057e+00 1.403132e-01 1.496559e+01 > Electronic dipole moment: 38 5.689413e+00 8.692853e-01 2.028598e-02 5.755474e+00 1.446105e+01 2.209503e+00 5.156182e-02 1.462896e+01 > Electronic dipole moment: 39 5.692397e+00 8.746200e-01 1.569996e-02 5.759218e+00 1.446863e+01 2.223063e+00 3.990534e-02 1.463848e+01 > Electronic dipole moment: 40 6.130162e+00 -5.918446e-01 -1.297016e-01 6.160031e+00 1.558132e+01 -1.504319e+00 -3.296687e-01 1.565724e+01 > Electronic dipole moment: 41 6.462239e+00 -6.378515e-01 5.238661e-02 6.493853e+00 1.642538e+01 -1.621257e+00 1.331535e-01 1.650573e+01 > Electronic dipole moment: 42 6.318797e+00 7.591713e-01 1.029249e-02 6.364247e+00 1.606078e+01 1.929621e+00 2.616092e-02 1.617631e+01 > Electronic dipole moment: 43 7.491774e+00 -1.693254e-01 -2.980604e-03 7.493688e+00 1.904219e+01 -4.303822e-01 -7.575940e-03 1.904706e+01 > Electronic dipole moment: 44 7.524748e+00 -1.769979e-01 -4.406155e-04 7.526829e+00 1.912601e+01 -4.498839e-01 -1.119933e-03 1.913130e+01 > Electronic dipole moment: 45 7.524307e+00 -1.751498e-01 -1.269663e-03 7.526345e+00 1.912488e+01 -4.451865e-01 -3.227163e-03 1.913007e+01 > Electronic dipole moment: 46 5.389805e+00 -3.282426e-01 -9.629176e-02 5.400650e+00 1.369952e+01 -8.343097e-01 -2.447493e-01 1.372708e+01 > Electronic dipole moment: 47 5.782070e+00 -6.492215e-01 -1.434880e-01 5.820172e+00 1.469656e+01 -1.650157e+00 -3.647101e-01 1.479341e+01 > Electronic dipole moment: 48 6.197809e+00 -6.617661e-01 5.563440e-02 6.233286e+00 1.575326e+01 -1.682042e+00 1.414086e-01 1.584344e+01 > Electronic dipole moment: 49 6.040635e+00 8.581856e-01 1.578531e-02 6.101312e+00 1.535377e+01 2.181291e+00 4.012226e-02 1.550799e+01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.933939e-04 2.646535e-05 6.083995e-06 8.938065e-04 -2.270781e-03 6.726822e-05 1.546398e-05 2.271830e-03 > Transition dipole moment: 0 -> 2 -9.499108e-02 2.415396e-03 9.027258e-04 9.502607e-02 -2.414433e-01 6.139326e-03 2.294501e-03 2.415322e-01 > Transition dipole moment: 0 -> 3 -2.489877e-02 1.043487e-04 -3.968929e-03 2.521333e-02 -6.328638e-02 2.652280e-04 -1.008801e-02 6.408592e-02 > Transition dipole moment: 0 -> 4 -1.082199e+00 3.078480e-02 -7.121246e-04 1.082637e+00 -2.750675e+00 7.824718e-02 -1.810041e-03 2.751789e+00 > Transition dipole moment: 0 -> 5 1.259997e-01 -1.564217e-01 5.396282e-02 2.079800e-01 3.202594e-01 -3.975843e-01 1.371598e-01 5.286324e-01 > Transition dipole moment: 0 -> 6 8.431765e-02 -6.636196e-02 -1.444505e-01 1.799426e-01 2.143141e-01 -1.686753e-01 -3.671567e-01 4.573685e-01 > Transition dipole moment: 0 -> 7 -8.860663e-02 1.478271e-03 4.948610e-03 8.875702e-02 -2.252156e-01 3.757391e-03 1.257812e-02 2.255979e-01 > Transition dipole moment: 0 -> 8 -8.045472e-02 -7.939107e-04 -3.606858e-03 8.053944e-02 -2.044955e-01 -2.017920e-03 -9.167721e-03 2.047109e-01 > Transition dipole moment: 0 -> 9 2.040150e-02 -3.987741e-03 -3.704945e-04 2.079088e-02 5.185545e-02 -1.013583e-02 -9.417034e-04 5.284515e-02 > Transition dipole moment: 0 -> 10 2.591772e-03 -6.878429e-03 4.231950e-03 8.481714e-03 6.587628e-03 -1.748323e-02 1.075655e-02 2.155837e-02 > Transition dipole moment: 0 -> 11 5.963819e-04 -2.181975e-03 -8.052876e-03 8.364538e-03 1.515852e-03 -5.546028e-03 -2.046837e-02 2.126054e-02 > Transition dipole moment: 0 -> 12 -6.537278e-03 -6.612355e-03 -5.138085e-02 5.221543e-02 -1.661611e-02 -1.680693e-02 -1.305971e-01 1.327184e-01 > Transition dipole moment: 0 -> 13 1.360276e-01 6.592838e-01 -7.327165e-02 6.771465e-01 3.457477e-01 1.675733e+00 -1.862380e-01 1.721135e+00 > Transition dipole moment: 0 -> 14 1.044000e-02 2.101772e-02 -8.070599e-03 2.481678e-02 2.653585e-02 5.342173e-02 -2.051342e-02 6.307799e-02 > Transition dipole moment: 0 -> 15 -7.808292e-03 1.091204e-01 -9.068622e-03 1.097747e-01 -1.984670e-02 2.773565e-01 -2.305014e-02 2.790194e-01 > Transition dipole moment: 0 -> 16 8.038164e-02 -9.877389e-02 5.190742e-02 1.375204e-01 2.043098e-01 -2.510582e-01 1.319355e-01 3.495421e-01 > Transition dipole moment: 0 -> 17 -1.224867e-02 -7.393943e-03 3.720327e-02 3.985955e-02 -3.113303e-02 -1.879353e-02 9.456130e-02 1.013129e-01 > Transition dipole moment: 0 -> 18 -1.799598e-01 2.511207e-01 -5.568836e-02 3.139241e-01 -4.574124e-01 6.382852e-01 -1.415457e-01 7.979156e-01 > Transition dipole moment: 0 -> 19 -9.481850e-03 -1.469426e-02 7.908282e-02 8.099333e-02 -2.410046e-02 -3.734910e-02 2.010085e-01 2.058645e-01 > Transition dipole moment: 0 -> 20 -1.331416e-02 -2.730468e-02 2.873215e-02 4.181326e-02 -3.384123e-02 -6.940158e-02 7.302986e-02 1.062787e-01 > Transition dipole moment: 0 -> 21 -9.944088e-02 8.717608e-02 2.334072e-01 2.682668e-01 -2.527536e-01 2.215795e-01 5.932620e-01 6.818663e-01 > Transition dipole moment: 0 -> 22 4.455410e-01 -8.360079e-02 1.387605e-02 4.535288e-01 1.132452e+00 -2.124920e-01 3.526942e-02 1.152756e+00 > Transition dipole moment: 0 -> 23 -1.202977e-01 1.807330e-02 1.380156e-01 1.839741e-01 -3.057663e-01 4.593775e-02 3.508007e-01 4.676157e-01 > Transition dipole moment: 0 -> 24 1.541745e-03 -9.582628e-03 2.343860e-02 2.536872e-02 3.918727e-03 -2.435662e-02 5.957500e-02 6.448086e-02 > Transition dipole moment: 0 -> 25 3.776928e-02 -5.870308e-02 -9.462724e-03 7.044227e-02 9.599994e-02 -1.492084e-01 -2.405185e-02 1.790464e-01 > Transition dipole moment: 0 -> 26 3.422074e-01 -8.929539e-02 -2.186006e-02 3.543408e-01 8.698045e-01 -2.269663e-01 -5.556275e-02 9.006447e-01 > Transition dipole moment: 0 -> 27 4.943296e-02 1.829060e-02 3.482362e-03 5.282320e-02 1.256461e-01 4.649007e-02 8.851283e-03 1.342632e-01 > Transition dipole moment: 0 -> 28 1.314321e-02 -4.549752e-03 -8.394056e-02 8.508503e-02 3.340672e-02 -1.156432e-02 -2.133557e-01 2.162646e-01 > Transition dipole moment: 0 -> 29 3.628095e-02 4.293193e-03 -6.396088e-03 3.708974e-02 9.221698e-02 1.091221e-02 -1.625724e-02 9.427272e-02 > Transition dipole moment: 0 -> 30 4.450632e-04 -5.846185e-03 -2.240730e-02 2.316167e-02 1.131238e-03 -1.485952e-02 -5.695369e-02 5.887112e-02 > Transition dipole moment: 0 -> 31 3.479032e-01 5.058016e-04 4.694051e-03 3.479352e-01 8.842818e-01 1.285620e-03 1.193109e-02 8.843632e-01 > Transition dipole moment: 0 -> 32 -2.848046e-02 -1.118530e-04 8.222990e-02 8.702244e-02 -7.239011e-02 -2.843020e-04 2.090076e-01 2.211890e-01 > Transition dipole moment: 0 -> 33 9.199456e-02 -6.252954e-02 -6.176497e-03 1.114051e-01 2.338269e-01 -1.589343e-01 -1.569909e-02 2.831635e-01 > Transition dipole moment: 0 -> 34 1.380154e-02 3.524768e-03 1.219375e-01 1.227667e-01 3.508001e-02 8.959068e-03 3.099342e-01 3.120418e-01 > Transition dipole moment: 0 -> 35 2.686995e-02 3.760711e-02 5.533194e-03 4.655003e-02 6.829661e-02 9.558776e-02 1.406398e-02 1.183184e-01 > Transition dipole moment: 0 -> 36 7.229071e-02 2.997446e-02 -3.681706e-03 7.834520e-02 1.837447e-01 7.618750e-02 -9.357965e-03 1.991337e-01 > Transition dipole moment: 0 -> 37 -1.247467e-03 -3.381782e-03 1.618800e-02 1.658445e-02 -3.170746e-03 -8.595634e-03 4.114581e-02 4.215348e-02 > Transition dipole moment: 0 -> 38 5.961586e-03 -7.565217e-04 1.838067e-03 6.284212e-03 1.515284e-02 -1.922887e-03 4.671901e-03 1.597288e-02 > Transition dipole moment: 0 -> 39 -2.949387e-02 1.810252e-02 6.764123e-04 3.461282e-02 -7.496595e-02 4.601203e-02 1.719269e-03 8.797703e-02 > Transition dipole moment: 0 -> 40 -6.494530e-01 -6.009731e-02 6.097488e-03 6.522561e-01 -1.650745e+00 -1.527522e-01 1.549827e-02 1.657870e+00 > Transition dipole moment: 0 -> 41 7.985362e-02 7.585640e-04 -1.869411e-01 2.032834e-01 2.029677e-01 1.928078e-03 -4.751569e-01 5.166950e-01 > Transition dipole moment: 0 -> 42 -2.873652e-01 2.797611e-01 -5.523356e-04 4.010553e-01 -7.304097e-01 7.110819e-01 -1.403897e-03 1.019381e+00 > Transition dipole moment: 0 -> 43 3.922869e-01 -2.682148e-02 -1.135427e-02 3.933666e-01 9.970940e-01 -6.817341e-02 -2.885969e-02 9.998384e-01 > Transition dipole moment: 0 -> 44 -9.031122e-03 1.236228e-01 -8.776226e-02 1.518762e-01 -2.295483e-02 3.142180e-01 -2.230695e-01 3.860309e-01 > Transition dipole moment: 0 -> 45 -1.254857e-02 8.351016e-02 1.313583e-01 1.561615e-01 -3.189530e-02 2.122617e-01 3.338797e-01 3.969231e-01 > Transition dipole moment: 0 -> 46 2.535212e-02 4.278375e-02 5.042561e-01 5.067024e-01 6.443867e-02 1.087455e-01 1.281691e+00 1.287909e+00 > Transition dipole moment: 0 -> 47 -4.300534e-01 -4.881626e-02 -1.638321e-03 4.328182e-01 -1.093087e+00 -1.240786e-01 -4.164198e-03 1.100114e+00 > Transition dipole moment: 0 -> 48 4.533946e-02 1.146347e-03 -1.418609e-01 1.489345e-01 1.152414e-01 2.913723e-03 -3.605744e-01 3.785538e-01 > Transition dipole moment: 0 -> 49 -1.462255e-01 2.061792e-01 -5.719417e-03 2.528328e-01 -3.716681e-01 5.240553e-01 -1.453731e-02 6.426371e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) > Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) > Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) > Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) > Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) > Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) > Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) > Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) > Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) > Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) > Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) > Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) > Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) > Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) > Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) > Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) > Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) > Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) > Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) > Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) > Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) > Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) > Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) > Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) > Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) > Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) > Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) > Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) > Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) > Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) > Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) > Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) > Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) > Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) > Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) > Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) > Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) > Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) > Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) > Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) > Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) > Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) > Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) > Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) > Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) > Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) > Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) > Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) > Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 > Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 > Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 > Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 > Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 > Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 > Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 > Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 > Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 > Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 > Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 > Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 > Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 > Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 > Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 > Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 > Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 > Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 > Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 > Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 > Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 > Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 > Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 > Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 > Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 > Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 > Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 > Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 > Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 > Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 > Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 > Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 > Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 > Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 > Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 > Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 > Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 > Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 > Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 > Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 > Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 > Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 > Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 > Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 > Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 > Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 > Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 > Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 > Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 > Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 > Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 > Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 > Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 > Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 > Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 > Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 > Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 > Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 > Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 > Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 > Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 > Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 > Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 > Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 > Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 > Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 > Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 > Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 > Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 > Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 > Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 > Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 > Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 > Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 > Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 > Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 > Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 > Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 > Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 > Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 > Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 > Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 > Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 > Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 > Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 > Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 > Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 > Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 > Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 > Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 > Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 > Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 > Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 > Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 > Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 > Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 > Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 > Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 > Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 > Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 > Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 > Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 > Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 > Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 > Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 > Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 > Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 > Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 > Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 > Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 > Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 > Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 > Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 > Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 > Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 > Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 > Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 > Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 > Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 > Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 > Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 > Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 > Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 > Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 > Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 > Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 > Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 > Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 > Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 > Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 > Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 > Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 > Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 > Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 > Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 > Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 > Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 > Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 > Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 > Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 > Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 > Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 > Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 > Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 > Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 > Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 > Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) > Excitation energies: 5 4.257377e-02 1.158501e+00 9.786927e-01 (6 -> 8) > Excitation energies: 6 4.558679e-02 1.240490e+00 9.785168e-01 (6 -> 9) > Excitation energies: 7 7.954712e-02 2.164605e+00 6.683516e-02 (6 -> 7) > Excitation energies: 8 8.219698e-02 2.236711e+00 6.390304e-02 (5 -> 7) > Excitation energies: 9 1.488167e-01 4.049540e+00 8.299752e-02 (6 -> 11) > Excitation energies: 10 1.871293e-01 5.092089e+00 5.151442e-02 (6 -> 8) > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) > Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) > Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) > Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) > Excitation energies: 24 3.647935e-01 9.926617e+00 8.943133e-02 (5 -> 10) > Excitation energies: 25 3.676511e-01 1.000438e+01 8.475533e-01 (6 -> 13) > Excitation energies: 26 4.113729e-01 1.119412e+01 5.793135e-01 (6 -> 11) > Excitation energies: 27 4.883311e-01 1.328827e+01 2.713414e-01 (4 -> 11) > Excitation energies: 28 5.342699e-01 1.453834e+01 1.722073e-01 (4 -> 12) > Excitation energies: 29 5.454668e-01 1.484303e+01 1.374901e-01 (4 -> 11) > Excitation energies: 30 5.499457e-01 1.496490e+01 6.982690e-02 (4 -> 12) > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) > Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) > Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) > Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) > Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) > Excitation energies: 41 8.952701e-01 2.436173e+01 9.404719e-01 (1 -> 12) > Excitation energies: 42 9.143542e-01 2.488104e+01 9.207427e-01 (1 -> 13) > Excitation energies: 43 9.727570e-01 2.647028e+01 9.701378e-01 (0 -> 7) > Excitation energies: 44 1.004038e+00 2.732148e+01 9.923361e-01 (0 -> 8) > Excitation energies: 45 1.005952e+00 2.737355e+01 9.920391e-01 (0 -> 9) > Excitation energies: 46 1.044516e+00 2.842296e+01 9.848584e-01 (0 -> 10) > Excitation energies: 47 1.379500e+00 3.753840e+01 9.849042e-01 (0 -> 11) > Excitation energies: 48 1.427692e+00 3.884980e+01 9.781607e-01 (0 -> 12) > Excitation energies: 49 1.445881e+00 3.934474e+01 9.768791e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 > Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 > Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 > Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 > Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 > Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 > Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 > Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 > Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 > Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 > Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 > Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 > Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 > Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 > Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 > Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 > Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 > Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 > Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 > Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 > Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 > Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 > Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 > Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 > Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 > Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 > Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 > Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 > Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 > Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 > Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 > Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 > Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 > Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 > Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 > Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 > Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 > Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 > Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 > Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 > Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 > Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 > Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 > Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 > Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 > Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 > Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 > Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 > Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 > Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 > Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 > Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 > Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 > Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 > Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 > Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 > Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 > Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 > Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 > Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 > Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 > Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 > Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 > Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 > Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 > Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 > Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 > Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 > Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 > Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 > Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 > Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 > Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 > Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 > Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 > Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 > Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 > Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 > Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 > Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 > Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 > Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 > Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 > Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 > Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 > Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 > Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 > Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 > Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 > Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 > Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 > Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 > Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 > Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 > Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 > Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 > Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 > Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 > Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 > Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 > Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 > Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 > Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 > Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 > Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 > Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 > Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 > Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 > Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 > Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 > Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 > Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 > Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 > Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 > Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 > Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 > Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 > Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 > Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 > Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 > Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 > Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 > Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 > Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 > Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 > Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 > Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 > Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Transition Rate: 0.600000 > Transition Rate: 0.400000 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9) < Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7) < Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7) < Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10) < Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10) < Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13) < Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9) < Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7) < Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11) < Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11) < Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9) < Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8) < Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12) < Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13) < Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12) < Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8) < Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9) < Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10) < Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12) < Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13) < Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11) < Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7) < Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7) < Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8) < Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8) < Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9) < Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9) < Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10) < Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10) < Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12) < Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11) < Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11) < Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12) < Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13) < Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13) < Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7) < Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8) < Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9) < Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10) < Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12) < Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13) < Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11) < Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7) < Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8) < Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9) < Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10) < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) > Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) > Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) > Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) > Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) > Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) > Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) > Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) > Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) > Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) > Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) > Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) > Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) > Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) > Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) > Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) > Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) > Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) > Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) > Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) > Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) > Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) > Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) > Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) > Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) > Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) > Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) > Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) > Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) > Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) > Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) > Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) > Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) > Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) > Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) > Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) > Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) > Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) > Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) > Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) > Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) > Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) > Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) > Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) > Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) > Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) > Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) > Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 < Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01 < Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01 < Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01 < Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01 < Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01 < Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01 < Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01 < Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01 < Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01 < Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01 < Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02 < Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01 < Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01 < Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01 < Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01 < Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01 < Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01 < Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01 < Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01 < Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01 < Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01 < Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01 < Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01 < Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01 < Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01 < Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01 < Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01 < Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01 < Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01 < Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01 < Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01 < Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01 < Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01 < Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01 < Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01 < Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01 < Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01 < Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01 < Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01 < Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01 < Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01 < Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01 < Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01 < Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01 < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 > Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 > Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 > Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 > Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 > Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 > Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 > Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 > Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 > Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 > Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 > Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 > Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 > Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 > Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 > Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 > Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 > Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 > Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 > Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 > Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 > Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 > Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 > Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 > Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 > Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 > Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 > Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 > Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 > Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 > Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 > Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 > Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 > Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 > Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 > Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 > Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 > Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 > Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 > Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 > Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 > Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 > Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 > Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 > Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 > Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 > Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 > Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 > Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 > Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 > Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 < Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01 < Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01 < Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01 < Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01 < Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01 < Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01 < Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01 < Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01 < Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01 < Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01 < Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01 < Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01 < Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01 < Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01 < Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01 < Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01 < Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01 < Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01 < Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01 < Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01 < Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01 < Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01 < Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01 < Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01 < Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01 < Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01 < Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01 < Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01 < Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01 < Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01 < Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01 < Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01 < Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01 < Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01 < Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01 < Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01 < Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01 < Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01 < Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01 < Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01 < Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01 < Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01 < Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01 < Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01 < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 > Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 > Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 > Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 > Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 > Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 > Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 > Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 > Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 > Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 > Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 > Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 > Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 > Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 > Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 > Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 > Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 > Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 > Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 > Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 > Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 > Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 > Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 > Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 > Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 > Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 > Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 > Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 > Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 > Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 > Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 > Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 > Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 > Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 > Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 > Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 > Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 > Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 > Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 > Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 > Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 > Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 > Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 > Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 > Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 > Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 > Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 > Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 > Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 > Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 > Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 < Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 < Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 < Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 < Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 < Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 < Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 < Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 < Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 < Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 < Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 < Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 < Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 < Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 < Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 < Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 < Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 < Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 < Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 < Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 < Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 < Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 < Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 < Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 < Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 < Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 < Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 < Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 < Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 < Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 < Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 < Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 < Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 < Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 < Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 < Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 < Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 < Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 < Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 < Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 < Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 < Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 < Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 < Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 > Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 > Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 > Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 > Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 > Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 > Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 > Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 > Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 > Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 > Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 > Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 > Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 > Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 > Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 > Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 > Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 > Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 > Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 > Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 > Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 > Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 > Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 > Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 > Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 > Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 > Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 > Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 > Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 > Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 > Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 > Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 > Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 > Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 > Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 > Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 > Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 > Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 > Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 > Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 > Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 > Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 > Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 > Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 > Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 > Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 > Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 > Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 > Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 > Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) > Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) > Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) > Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) > Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) > Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) > Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) > Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) > Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) > Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) > Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) > Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) > Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) > Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) > Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) > Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) > Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) > Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) > Excitation energies: 40 8.675121e-01 2.360640e+01 9.345807e-01 (1 -> 11) > Excitation energies: 41 8.921136e-01 2.427584e+01 9.433915e-01 (1 -> 12) > Excitation energies: 42 9.107063e-01 2.478178e+01 9.227330e-01 (1 -> 13) > Excitation energies: 43 9.754928e-01 2.654472e+01 9.737184e-01 (0 -> 7) > Excitation energies: 44 1.006641e+00 2.739232e+01 9.815556e-01 (0 -> 8) > Excitation energies: 45 1.008032e+00 2.743017e+01 9.809177e-01 (0 -> 9) > Excitation energies: 46 1.042917e+00 2.837945e+01 9.846879e-01 (0 -> 10) > Excitation energies: 47 1.380451e+00 3.756429e+01 9.849439e-01 (0 -> 11) > Excitation energies: 48 1.426108e+00 3.880668e+01 9.785948e-01 (0 -> 12) > Excitation energies: 49 1.444389e+00 3.930414e+01 9.770593e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 > Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 > Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 > Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 > Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 > Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 > Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 > Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 > Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 > Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 > Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 > Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 > Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 > Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 > Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 > Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 > Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 > Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 > Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 > Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 > Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 > Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 > Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 > Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 > Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 > Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 > Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 > Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 > Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 > Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 > Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 > Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 > Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 > Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 > Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 > Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 > Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 > Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 > Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 > Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 > Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 > Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 > Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 > Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 > Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 > Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 > Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 > Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 > Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 > Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 > Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 > Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 > Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 > Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 > Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 > Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 > Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 > Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 > Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 > Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 > Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 > Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 > Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 > Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 > Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 > Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 > Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 > Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 > Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 > Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 > Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 > Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 > Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 > Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 > Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 > Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 > Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 > Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 > Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 > Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 > Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 > Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 > Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 > Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 > Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 > Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 > Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 > Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 > Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 > Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 > Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 > Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 > Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 > Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 > Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 > Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 > Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 > Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 > Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 > Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 > Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 > Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 > Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 > Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 > Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 > Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 > Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 > Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 > Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 > Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 > Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 > Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 > Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 > Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 > Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 > Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 > Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 > Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 > Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 > Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 > Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 > Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 > Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 > Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 > Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 > Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 > Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 > Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 > Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 > Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 > Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 > Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 > Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 > Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 > Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 > Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 > Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 > Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 > Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 > Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 > Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 > Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 > Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 > Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 > Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 > Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.997244e+00 1.087714e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 -5.048537e-02 -1.373788e+00 8.028431e-04 (6 -> 7) > Excitation energies: 2 -3.335566e-02 -9.076609e-01 8.561176e-02 (6 -> 7) > Excitation energies: 3 -2.010670e-02 -5.471355e-01 2.484573e-02 (6 -> 9) > Excitation energies: 4 2.189223e-02 5.957226e-01 9.724005e-01 (6 -> 7) > Excitation energies: 5 4.267944e-02 1.161376e+00 9.646236e-01 (6 -> 8) > Excitation energies: 6 4.570519e-02 1.243711e+00 9.644411e-01 (6 -> 9) > Excitation energies: 7 7.925386e-02 2.156625e+00 7.005630e-02 (6 -> 7) > Excitation energies: 8 8.173840e-02 2.224233e+00 6.180833e-02 (6 -> 7) > Excitation energies: 9 1.475373e-01 4.014726e+00 8.199553e-02 (6 -> 11) > Excitation energies: 10 1.860897e-01 5.063798e+00 5.505211e-02 (6 -> 8) > Excitation energies: 11 1.881126e-01 5.118844e+00 5.326817e-02 (6 -> 9) > Excitation energies: 12 2.031223e-01 5.527283e+00 1.959099e-01 (6 -> 10) > Excitation energies: 13 2.566897e-01 6.984939e+00 9.213504e-01 (5 -> 11) > Excitation energies: 14 2.742889e-01 7.463841e+00 3.365251e-02 (5 -> 11) > Excitation energies: 15 2.758363e-01 7.505948e+00 1.280490e-01 (5 -> 11) > Excitation energies: 16 2.991374e-01 8.140009e+00 -2.368933e-01 (5 -> 13) > Excitation energies: 17 2.996659e-01 8.154389e+00 1.264076e-01 (5 -> 12) > Excitation energies: 18 3.000356e-01 8.164450e+00 5.715397e-01 (5 -> 13) > Excitation energies: 19 3.007550e-01 8.184025e+00 3.117402e-01 (5 -> 12) > Excitation energies: 20 3.012703e-01 8.198048e+00 1.076430e-01 (5 -> 12) > Excitation energies: 21 3.020101e-01 8.218178e+00 8.117811e-01 (5 -> 12) > Excitation energies: 22 3.402894e-01 9.259819e+00 5.278084e-01 (6 -> 11) > Excitation energies: 23 3.439433e-01 9.359249e+00 9.005644e-01 (6 -> 12) > Excitation energies: 24 3.663290e-01 9.968400e+00 1.440360e-01 (6 -> 13) > Excitation energies: 25 3.668130e-01 9.981570e+00 8.298888e-01 (6 -> 13) > Excitation energies: 26 4.107952e-01 1.117840e+01 5.692893e-01 (6 -> 11) > Excitation energies: 27 4.872158e-01 1.325792e+01 2.656765e-01 (4 -> 11) > Excitation energies: 28 5.330950e-01 1.450637e+01 1.659211e-01 (4 -> 12) > Excitation energies: 29 5.438177e-01 1.479815e+01 1.210674e-01 (4 -> 11) > Excitation energies: 30 5.482461e-01 1.491866e+01 7.098440e-02 (4 -> 12) > Excitation energies: 31 5.569623e-01 1.515584e+01 9.175049e-01 (4 -> 11) > Excitation energies: 32 5.875156e-01 1.598724e+01 9.064966e-01 (4 -> 12) > Excitation energies: 33 6.056709e-01 1.648128e+01 9.186177e-01 (4 -> 13) > Excitation energies: 34 6.991308e-01 1.902447e+01 9.951398e-01 (2 -> 11) > Excitation energies: 35 7.034598e-01 1.914227e+01 9.918955e-01 (3 -> 11) > Excitation energies: 36 7.601424e-01 2.068469e+01 9.956996e-01 (2 -> 12) > Excitation energies: 37 7.625515e-01 2.075025e+01 9.925476e-01 (3 -> 12) > Excitation energies: 38 7.778525e-01 2.116661e+01 9.966701e-01 (2 -> 13) > Excitation energies: 39 7.824765e-01 2.129244e+01 9.929030e-01 (3 -> 13) > Excitation energies: 40 8.674338e-01 2.360426e+01 9.356116e-01 (1 -> 11) > Excitation energies: 41 8.943073e-01 2.433554e+01 9.406446e-01 (1 -> 12) > Excitation energies: 42 9.144804e-01 2.488448e+01 9.216807e-01 (1 -> 13) > Excitation energies: 43 9.714842e-01 2.643564e+01 9.705394e-01 (0 -> 7) > Excitation energies: 44 1.003293e+00 2.730122e+01 9.905532e-01 (0 -> 8) > Excitation energies: 45 1.005193e+00 2.735291e+01 9.900198e-01 (0 -> 9) > Excitation energies: 46 1.044141e+00 2.841276e+01 9.848828e-01 (0 -> 10) > Excitation energies: 47 1.379063e+00 3.752651e+01 9.848816e-01 (0 -> 11) > Excitation energies: 48 1.427388e+00 3.884152e+01 9.781969e-01 (0 -> 12) > Excitation energies: 49 1.446617e+00 3.936477e+01 9.769355e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 > Total dipole moment: 1 6.735857e+00 -1.812527e-01 -3.278114e-02 6.738375e+00 1.712084e+01 -4.606985e-01 -8.332136e-02 1.712724e+01 > Total dipole moment: 2 6.744596e+00 -1.814605e-01 -3.275016e-02 6.747116e+00 1.714306e+01 -4.612267e-01 -8.324262e-02 1.714946e+01 > Total dipole moment: 3 6.737468e+00 -1.813017e-01 -3.277777e-02 6.739986e+00 1.712494e+01 -4.608231e-01 -8.331280e-02 1.713134e+01 > Total dipole moment: 4 7.861434e+00 -2.081250e-01 -2.884086e-02 7.864241e+00 1.998178e+01 -5.290010e-01 -7.330617e-02 1.998891e+01 > Total dipole moment: 5 7.896689e+00 -2.232337e-01 -3.099201e-02 7.899905e+00 2.007139e+01 -5.674036e-01 -7.877386e-02 2.007956e+01 > Total dipole moment: 6 7.886755e+00 -2.216049e-01 -3.178638e-02 7.889932e+00 2.004614e+01 -5.632636e-01 -8.079294e-02 2.005421e+01 > Total dipole moment: 7 6.742730e+00 -1.816228e-01 -3.283124e-02 6.745255e+00 1.713831e+01 -4.616391e-01 -8.344870e-02 1.714473e+01 > Total dipole moment: 8 6.746419e+00 -1.816145e-01 -3.281862e-02 6.748943e+00 1.714769e+01 -4.616182e-01 -8.341662e-02 1.715411e+01 > Total dipole moment: 9 6.732071e+00 -1.841501e-01 -3.371956e-02 6.734674e+00 1.711122e+01 -4.680629e-01 -8.570659e-02 1.711784e+01 > Total dipole moment: 10 6.739637e+00 -1.813848e-01 -3.277622e-02 6.742157e+00 1.713045e+01 -4.610343e-01 -8.330885e-02 1.713686e+01 > Total dipole moment: 11 6.739279e+00 -1.813339e-01 -3.277855e-02 6.741798e+00 1.712954e+01 -4.609049e-01 -8.331478e-02 1.713594e+01 > Total dipole moment: 12 6.696432e+00 -1.913055e-01 -3.626091e-02 6.699262e+00 1.702064e+01 -4.862502e-01 -9.216607e-02 1.702783e+01 > Total dipole moment: 13 6.629567e+00 -5.865639e-01 -1.526236e-01 6.657215e+00 1.685068e+01 -1.490897e+00 -3.879306e-01 1.692096e+01 > Total dipole moment: 14 6.735873e+00 -1.818965e-01 -3.293468e-02 6.738409e+00 1.712089e+01 -4.623350e-01 -8.371162e-02 1.712733e+01 > Total dipole moment: 15 6.737405e+00 -1.869804e-01 -3.504892e-02 6.740091e+00 1.712478e+01 -4.752569e-01 -8.908548e-02 1.713161e+01 > Total dipole moment: 16 6.735199e+00 -1.487489e-01 -3.389674e-02 6.736927e+00 1.711917e+01 -3.780820e-01 -8.615693e-02 1.712356e+01 > Total dipole moment: 17 6.739721e+00 -1.901258e-01 -3.192064e-02 6.742478e+00 1.713067e+01 -4.832516e-01 -8.113419e-02 1.713767e+01 > Total dipole moment: 18 6.609020e+00 5.064071e-02 -6.223783e-02 6.609507e+00 1.679846e+01 1.287159e-01 -1.581928e-01 1.679969e+01 > Total dipole moment: 19 6.761241e+00 -2.347177e-01 -2.727261e-02 6.765369e+00 1.718537e+01 -5.965929e-01 -6.932006e-02 1.719586e+01 > Total dipole moment: 20 6.733537e+00 -1.884787e-01 -3.325682e-02 6.736257e+00 1.711495e+01 -4.790652e-01 -8.453042e-02 1.712186e+01 > Total dipole moment: 21 6.841433e+00 -5.021285e-01 -9.807590e-04 6.859836e+00 1.738919e+01 -1.276284e+00 -2.492841e-03 1.743597e+01 > Total dipole moment: 22 6.571453e+00 -2.012883e-01 -6.975290e-02 6.574905e+00 1.670297e+01 -5.116238e-01 -1.772942e-01 1.671175e+01 > Total dipole moment: 23 6.550915e+00 -6.633894e-01 1.900853e-02 6.584446e+00 1.665077e+01 -1.686168e+00 4.831486e-02 1.673600e+01 > Total dipole moment: 24 6.723463e+00 -1.551314e-01 -3.307003e-02 6.725334e+00 1.708934e+01 -3.943048e-01 -8.405566e-02 1.709410e+01 > Total dipole moment: 25 6.426222e+00 7.131794e-01 -2.055790e-02 6.465708e+00 1.633383e+01 1.812722e+00 -5.225298e-02 1.643419e+01 > Total dipole moment: 26 6.552127e+00 -2.206742e-01 -7.976711e-02 6.556327e+00 1.665385e+01 -5.608981e-01 -2.027478e-01 1.666452e+01 > Total dipole moment: 27 6.651535e+00 -2.206958e-01 -4.626065e-02 6.655356e+00 1.690652e+01 -5.609528e-01 -1.175829e-01 1.691623e+01 > Total dipole moment: 28 6.678267e+00 -2.074208e-01 -3.269613e-02 6.681567e+00 1.697446e+01 -5.272112e-01 -8.310529e-02 1.698285e+01 > Total dipole moment: 29 6.719620e+00 -1.884605e-01 -3.497300e-02 6.722353e+00 1.707957e+01 -4.790189e-01 -8.889253e-02 1.708652e+01 > Total dipole moment: 30 6.728588e+00 -1.852066e-01 -3.267229e-02 6.731216e+00 1.710237e+01 -4.707483e-01 -8.304469e-02 1.710905e+01 > Total dipole moment: 31 5.759968e+00 -5.646460e-01 -1.554218e-01 5.789664e+00 1.464038e+01 -1.435187e+00 -3.950428e-01 1.471586e+01 > Total dipole moment: 32 6.111552e+00 -6.270883e-01 1.596865e-02 6.143660e+00 1.553402e+01 -1.593900e+00 4.058827e-02 1.561563e+01 > Total dipole moment: 33 5.930060e+00 7.583411e-01 -2.162728e-02 5.978391e+00 1.507271e+01 1.927511e+00 -5.497107e-02 1.519556e+01 > Total dipole moment: 34 5.377066e+00 -6.620954e-01 -1.699053e-01 5.420339e+00 1.366714e+01 -1.682879e+00 -4.318564e-01 1.377713e+01 > Total dipole moment: 35 5.378819e+00 -6.578120e-01 -1.747606e-01 5.421712e+00 1.367160e+01 -1.671992e+00 -4.441972e-01 1.378062e+01 > Total dipole moment: 36 5.793420e+00 -6.699918e-01 2.908188e-02 5.832105e+00 1.472541e+01 -1.702950e+00 7.391877e-02 1.482373e+01 > Total dipole moment: 37 5.796765e+00 -6.679550e-01 2.485177e-02 5.835175e+00 1.473391e+01 -1.697773e+00 6.316691e-02 1.483154e+01 > Total dipole moment: 38 5.634377e+00 8.501193e-01 -1.006569e-02 5.698158e+00 1.432116e+01 2.160788e+00 -2.558444e-02 1.448328e+01 > Total dipole moment: 39 5.637362e+00 8.554540e-01 -1.465171e-02 5.701917e+00 1.432875e+01 2.174348e+00 -3.724093e-02 1.449283e+01 > Total dipole moment: 40 6.075126e+00 -6.110106e-01 -1.600533e-01 6.107872e+00 1.544143e+01 -1.553034e+00 -4.068149e-01 1.552467e+01 > Total dipole moment: 41 6.407203e+00 -6.570176e-01 2.203494e-02 6.440839e+00 1.628549e+01 -1.669972e+00 5.600724e-02 1.637098e+01 > Total dipole moment: 42 6.263761e+00 7.400052e-01 -2.005918e-02 6.307354e+00 1.592090e+01 1.880906e+00 -5.098535e-02 1.603170e+01 > Total dipole moment: 43 7.436738e+00 -1.884914e-01 -3.333227e-02 7.439201e+00 1.890231e+01 -4.790974e-01 -8.472220e-02 1.890857e+01 > Total dipole moment: 44 7.469712e+00 -1.961639e-01 -3.079229e-02 7.472351e+00 1.898612e+01 -4.985991e-01 -7.826620e-02 1.899283e+01 > Total dipole moment: 45 7.469271e+00 -1.943159e-01 -3.162133e-02 7.471865e+00 1.898500e+01 -4.939017e-01 -8.037343e-02 1.899159e+01 > Total dipole moment: 46 5.334769e+00 -3.474087e-01 -1.266434e-01 5.347569e+00 1.355963e+01 -8.830249e-01 -3.218956e-01 1.359217e+01 > Total dipole moment: 47 5.727034e+00 -6.683875e-01 -1.738396e-01 5.768525e+00 1.455667e+01 -1.698872e+00 -4.418564e-01 1.466213e+01 > Total dipole moment: 48 6.142773e+00 -6.809322e-01 2.528273e-02 6.180450e+00 1.561337e+01 -1.730757e+00 6.426230e-02 1.570914e+01 > Total dipole moment: 49 5.985600e+00 8.390196e-01 -1.456636e-02 6.044135e+00 1.521388e+01 2.132576e+00 -3.702400e-02 1.536266e+01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 > Electronic dipole moment: 1 6.790893e+00 -1.620867e-01 -2.429469e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175096e-03 1.726565e+01 > Electronic dipole moment: 2 6.799632e+00 -1.622945e-01 -2.398492e-03 6.801569e+00 1.728294e+01 -4.125115e-01 -6.096359e-03 1.728787e+01 > Electronic dipole moment: 3 6.792504e+00 -1.621357e-01 -2.426099e-03 6.794439e+00 1.726483e+01 -4.121079e-01 -6.166531e-03 1.726974e+01 > Electronic dipole moment: 4 7.916469e+00 -1.889589e-01 1.510810e-03 7.918724e+00 2.012166e+01 -4.802858e-01 3.840098e-03 2.012739e+01 > Electronic dipole moment: 5 7.951725e+00 -2.040677e-01 -6.403434e-04 7.954343e+00 2.021127e+01 -5.186884e-01 -1.627591e-03 2.021793e+01 > Electronic dipole moment: 6 7.941791e+00 -2.024389e-01 -1.434713e-03 7.944371e+00 2.018602e+01 -5.145484e-01 -3.646678e-03 2.019258e+01 > Electronic dipole moment: 7 6.797765e+00 -1.624567e-01 -2.479570e-03 6.799707e+00 1.727820e+01 -4.129239e-01 -6.302439e-03 1.728313e+01 > Electronic dipole moment: 8 6.801455e+00 -1.624485e-01 -2.466949e-03 6.803395e+00 1.728758e+01 -4.129030e-01 -6.270360e-03 1.729251e+01 > Electronic dipole moment: 9 6.787107e+00 -1.649840e-01 -3.367889e-03 6.789113e+00 1.725111e+01 -4.193477e-01 -8.560322e-03 1.725621e+01 > Electronic dipole moment: 10 6.794673e+00 -1.622188e-01 -2.424546e-03 6.796609e+00 1.727034e+01 -4.123191e-01 -6.162582e-03 1.727526e+01 > Electronic dipole moment: 11 6.794315e+00 -1.621679e-01 -2.426880e-03 6.796250e+00 1.726943e+01 -4.121897e-01 -6.168515e-03 1.727435e+01 > Electronic dipole moment: 12 6.751468e+00 -1.721395e-01 -5.909243e-03 6.753664e+00 1.716052e+01 -4.375350e-01 -1.501980e-02 1.716611e+01 > Electronic dipole moment: 13 6.684603e+00 -5.673978e-01 -1.222719e-01 6.709755e+00 1.699057e+01 -1.442182e+00 -3.107843e-01 1.705450e+01 > Electronic dipole moment: 14 6.790909e+00 -1.627305e-01 -2.583010e-03 6.792859e+00 1.726077e+01 -4.136198e-01 -6.565357e-03 1.726573e+01 > Electronic dipole moment: 15 6.792441e+00 -1.678144e-01 -4.697247e-03 6.794516e+00 1.726467e+01 -4.265417e-01 -1.193921e-02 1.726994e+01 > Electronic dipole moment: 16 6.790235e+00 -1.295829e-01 -3.545070e-03 6.791472e+00 1.725906e+01 -3.293668e-01 -9.010670e-03 1.726220e+01 > Electronic dipole moment: 17 6.794757e+00 -1.709597e-01 -1.568971e-03 6.796907e+00 1.727055e+01 -4.345364e-01 -3.987926e-03 1.727602e+01 > Electronic dipole moment: 18 6.664055e+00 6.980674e-02 -3.188616e-02 6.664497e+00 1.693834e+01 1.774311e-01 -8.104654e-02 1.693947e+01 > Electronic dipole moment: 19 6.816277e+00 -2.155516e-01 3.079064e-03 6.819685e+00 1.732525e+01 -5.478777e-01 7.826203e-03 1.733391e+01 > Electronic dipole moment: 20 6.788573e+00 -1.693127e-01 -2.905148e-03 6.790685e+00 1.725483e+01 -4.303500e-01 -7.384151e-03 1.726020e+01 > Electronic dipole moment: 21 6.896469e+00 -4.829625e-01 2.937091e-02 6.913422e+00 1.752908e+01 -1.227569e+00 7.465342e-02 1.757217e+01 > Electronic dipole moment: 22 6.626489e+00 -1.821222e-01 -3.940123e-02 6.629108e+00 1.684286e+01 -4.629086e-01 -1.001480e-01 1.684952e+01 > Electronic dipole moment: 23 6.605951e+00 -6.442234e-01 4.936020e-02 6.637473e+00 1.679066e+01 -1.637453e+00 1.254611e-01 1.687078e+01 > Electronic dipole moment: 24 6.778499e+00 -1.359654e-01 -2.718364e-03 6.779863e+00 1.722923e+01 -3.455896e-01 -6.909393e-03 1.723270e+01 > Electronic dipole moment: 25 6.481258e+00 7.323454e-01 9.793769e-03 6.522510e+00 1.647372e+01 1.861437e+00 2.489328e-02 1.657857e+01 > Electronic dipole moment: 26 6.607162e+00 -2.015082e-01 -4.941544e-02 6.610419e+00 1.679374e+01 -5.121829e-01 -1.256015e-01 1.680201e+01 > Electronic dipole moment: 27 6.706570e+00 -2.015298e-01 -1.590898e-02 6.709616e+00 1.704640e+01 -5.122376e-01 -4.043659e-02 1.705415e+01 > Electronic dipole moment: 28 6.733303e+00 -1.882548e-01 -2.344461e-03 6.735934e+00 1.711435e+01 -4.784960e-01 -5.959028e-03 1.712104e+01 > Electronic dipole moment: 29 6.774656e+00 -1.692944e-01 -4.621335e-03 6.776772e+00 1.721946e+01 -4.303037e-01 -1.174626e-02 1.722484e+01 > Electronic dipole moment: 30 6.783624e+00 -1.660406e-01 -2.320619e-03 6.785656e+00 1.724226e+01 -4.220331e-01 -5.898427e-03 1.724742e+01 > Electronic dipole moment: 31 5.815004e+00 -5.454800e-01 -1.250701e-01 5.841871e+00 1.478027e+01 -1.386472e+00 -3.178965e-01 1.484856e+01 > Electronic dipole moment: 32 6.166588e+00 -6.079222e-01 4.632032e-02 6.196654e+00 1.567391e+01 -1.545185e+00 1.177345e-01 1.575033e+01 > Electronic dipole moment: 33 5.985096e+00 7.775072e-01 8.724392e-03 6.035393e+00 1.521260e+01 1.976227e+00 2.217520e-02 1.534044e+01 > Electronic dipole moment: 34 5.432101e+00 -6.429294e-01 -1.395537e-01 5.471797e+00 1.380703e+01 -1.634164e+00 -3.547101e-01 1.390792e+01 > Electronic dipole moment: 35 5.433855e+00 -6.386460e-01 -1.444089e-01 5.473162e+00 1.381149e+01 -1.623276e+00 -3.670510e-01 1.391139e+01 > Electronic dipole moment: 36 5.848456e+00 -6.508258e-01 5.943355e-02 5.884857e+00 1.486529e+01 -1.654234e+00 1.510650e-01 1.495782e+01 > Electronic dipole moment: 37 5.851801e+00 -6.487890e-01 5.520344e-02 5.887916e+00 1.487380e+01 -1.649057e+00 1.403132e-01 1.496559e+01 > Electronic dipole moment: 38 5.689413e+00 8.692853e-01 2.028598e-02 5.755474e+00 1.446105e+01 2.209503e+00 5.156182e-02 1.462896e+01 > Electronic dipole moment: 39 5.692397e+00 8.746200e-01 1.569996e-02 5.759218e+00 1.446863e+01 2.223063e+00 3.990534e-02 1.463848e+01 > Electronic dipole moment: 40 6.130162e+00 -5.918446e-01 -1.297016e-01 6.160031e+00 1.558132e+01 -1.504319e+00 -3.296687e-01 1.565724e+01 > Electronic dipole moment: 41 6.462239e+00 -6.378515e-01 5.238661e-02 6.493853e+00 1.642538e+01 -1.621257e+00 1.331535e-01 1.650573e+01 > Electronic dipole moment: 42 6.318797e+00 7.591713e-01 1.029249e-02 6.364247e+00 1.606078e+01 1.929621e+00 2.616092e-02 1.617631e+01 > Electronic dipole moment: 43 7.491774e+00 -1.693254e-01 -2.980604e-03 7.493688e+00 1.904219e+01 -4.303822e-01 -7.575940e-03 1.904706e+01 > Electronic dipole moment: 44 7.524748e+00 -1.769979e-01 -4.406155e-04 7.526829e+00 1.912601e+01 -4.498839e-01 -1.119933e-03 1.913130e+01 > Electronic dipole moment: 45 7.524307e+00 -1.751498e-01 -1.269663e-03 7.526345e+00 1.912488e+01 -4.451865e-01 -3.227163e-03 1.913007e+01 > Electronic dipole moment: 46 5.389805e+00 -3.282426e-01 -9.629176e-02 5.400650e+00 1.369952e+01 -8.343097e-01 -2.447493e-01 1.372708e+01 > Electronic dipole moment: 47 5.782070e+00 -6.492215e-01 -1.434880e-01 5.820172e+00 1.469656e+01 -1.650157e+00 -3.647101e-01 1.479341e+01 > Electronic dipole moment: 48 6.197809e+00 -6.617661e-01 5.563440e-02 6.233286e+00 1.575326e+01 -1.682042e+00 1.414086e-01 1.584344e+01 > Electronic dipole moment: 49 6.040635e+00 8.581856e-01 1.578531e-02 6.101312e+00 1.535377e+01 2.181291e+00 4.012226e-02 1.550799e+01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.933939e-04 2.646535e-05 6.083995e-06 8.938065e-04 -2.270781e-03 6.726822e-05 1.546398e-05 2.271830e-03 > Transition dipole moment: 0 -> 2 -9.499108e-02 2.415396e-03 9.027258e-04 9.502607e-02 -2.414433e-01 6.139326e-03 2.294501e-03 2.415322e-01 > Transition dipole moment: 0 -> 3 -2.489877e-02 1.043487e-04 -3.968929e-03 2.521333e-02 -6.328638e-02 2.652280e-04 -1.008801e-02 6.408592e-02 > Transition dipole moment: 0 -> 4 -1.082199e+00 3.078480e-02 -7.121246e-04 1.082637e+00 -2.750675e+00 7.824718e-02 -1.810041e-03 2.751789e+00 > Transition dipole moment: 0 -> 5 1.259997e-01 -1.564217e-01 5.396282e-02 2.079800e-01 3.202594e-01 -3.975843e-01 1.371598e-01 5.286324e-01 > Transition dipole moment: 0 -> 6 8.431765e-02 -6.636196e-02 -1.444505e-01 1.799426e-01 2.143141e-01 -1.686753e-01 -3.671567e-01 4.573685e-01 > Transition dipole moment: 0 -> 7 -8.860663e-02 1.478271e-03 4.948610e-03 8.875702e-02 -2.252156e-01 3.757391e-03 1.257812e-02 2.255979e-01 > Transition dipole moment: 0 -> 8 -8.045472e-02 -7.939107e-04 -3.606858e-03 8.053944e-02 -2.044955e-01 -2.017920e-03 -9.167721e-03 2.047109e-01 > Transition dipole moment: 0 -> 9 2.040150e-02 -3.987741e-03 -3.704945e-04 2.079088e-02 5.185545e-02 -1.013583e-02 -9.417034e-04 5.284515e-02 > Transition dipole moment: 0 -> 10 2.591772e-03 -6.878429e-03 4.231950e-03 8.481714e-03 6.587628e-03 -1.748323e-02 1.075655e-02 2.155837e-02 > Transition dipole moment: 0 -> 11 5.963819e-04 -2.181975e-03 -8.052876e-03 8.364538e-03 1.515852e-03 -5.546028e-03 -2.046837e-02 2.126054e-02 > Transition dipole moment: 0 -> 12 -6.537278e-03 -6.612355e-03 -5.138085e-02 5.221543e-02 -1.661611e-02 -1.680693e-02 -1.305971e-01 1.327184e-01 > Transition dipole moment: 0 -> 13 1.360276e-01 6.592838e-01 -7.327165e-02 6.771465e-01 3.457477e-01 1.675733e+00 -1.862380e-01 1.721135e+00 > Transition dipole moment: 0 -> 14 1.044000e-02 2.101772e-02 -8.070599e-03 2.481678e-02 2.653585e-02 5.342173e-02 -2.051342e-02 6.307799e-02 > Transition dipole moment: 0 -> 15 -7.808292e-03 1.091204e-01 -9.068622e-03 1.097747e-01 -1.984670e-02 2.773565e-01 -2.305014e-02 2.790194e-01 > Transition dipole moment: 0 -> 16 8.038164e-02 -9.877389e-02 5.190742e-02 1.375204e-01 2.043098e-01 -2.510582e-01 1.319355e-01 3.495421e-01 > Transition dipole moment: 0 -> 17 -1.224867e-02 -7.393943e-03 3.720327e-02 3.985955e-02 -3.113303e-02 -1.879353e-02 9.456130e-02 1.013129e-01 > Transition dipole moment: 0 -> 18 -1.799598e-01 2.511207e-01 -5.568836e-02 3.139241e-01 -4.574124e-01 6.382852e-01 -1.415457e-01 7.979156e-01 > Transition dipole moment: 0 -> 19 -9.481850e-03 -1.469426e-02 7.908282e-02 8.099333e-02 -2.410046e-02 -3.734910e-02 2.010085e-01 2.058645e-01 > Transition dipole moment: 0 -> 20 -1.331416e-02 -2.730468e-02 2.873215e-02 4.181326e-02 -3.384123e-02 -6.940158e-02 7.302986e-02 1.062787e-01 > Transition dipole moment: 0 -> 21 -9.944088e-02 8.717608e-02 2.334072e-01 2.682668e-01 -2.527536e-01 2.215795e-01 5.932620e-01 6.818663e-01 > Transition dipole moment: 0 -> 22 4.455410e-01 -8.360079e-02 1.387605e-02 4.535288e-01 1.132452e+00 -2.124920e-01 3.526942e-02 1.152756e+00 > Transition dipole moment: 0 -> 23 -1.202977e-01 1.807330e-02 1.380156e-01 1.839741e-01 -3.057663e-01 4.593775e-02 3.508007e-01 4.676157e-01 > Transition dipole moment: 0 -> 24 1.541745e-03 -9.582628e-03 2.343860e-02 2.536872e-02 3.918727e-03 -2.435662e-02 5.957500e-02 6.448086e-02 > Transition dipole moment: 0 -> 25 3.776928e-02 -5.870308e-02 -9.462724e-03 7.044227e-02 9.599994e-02 -1.492084e-01 -2.405185e-02 1.790464e-01 > Transition dipole moment: 0 -> 26 3.422074e-01 -8.929539e-02 -2.186006e-02 3.543408e-01 8.698045e-01 -2.269663e-01 -5.556275e-02 9.006447e-01 > Transition dipole moment: 0 -> 27 4.943296e-02 1.829060e-02 3.482362e-03 5.282320e-02 1.256461e-01 4.649007e-02 8.851283e-03 1.342632e-01 > Transition dipole moment: 0 -> 28 1.314321e-02 -4.549752e-03 -8.394056e-02 8.508503e-02 3.340672e-02 -1.156432e-02 -2.133557e-01 2.162646e-01 > Transition dipole moment: 0 -> 29 3.628095e-02 4.293193e-03 -6.396088e-03 3.708974e-02 9.221698e-02 1.091221e-02 -1.625724e-02 9.427272e-02 > Transition dipole moment: 0 -> 30 4.450632e-04 -5.846185e-03 -2.240730e-02 2.316167e-02 1.131238e-03 -1.485952e-02 -5.695369e-02 5.887112e-02 > Transition dipole moment: 0 -> 31 3.479032e-01 5.058016e-04 4.694051e-03 3.479352e-01 8.842818e-01 1.285620e-03 1.193109e-02 8.843632e-01 > Transition dipole moment: 0 -> 32 -2.848046e-02 -1.118530e-04 8.222990e-02 8.702244e-02 -7.239011e-02 -2.843020e-04 2.090076e-01 2.211890e-01 > Transition dipole moment: 0 -> 33 9.199456e-02 -6.252954e-02 -6.176497e-03 1.114051e-01 2.338269e-01 -1.589343e-01 -1.569909e-02 2.831635e-01 > Transition dipole moment: 0 -> 34 1.380154e-02 3.524768e-03 1.219375e-01 1.227667e-01 3.508001e-02 8.959068e-03 3.099342e-01 3.120418e-01 > Transition dipole moment: 0 -> 35 2.686995e-02 3.760711e-02 5.533194e-03 4.655003e-02 6.829661e-02 9.558776e-02 1.406398e-02 1.183184e-01 > Transition dipole moment: 0 -> 36 7.229071e-02 2.997446e-02 -3.681706e-03 7.834520e-02 1.837447e-01 7.618750e-02 -9.357965e-03 1.991337e-01 > Transition dipole moment: 0 -> 37 -1.247467e-03 -3.381782e-03 1.618800e-02 1.658445e-02 -3.170746e-03 -8.595634e-03 4.114581e-02 4.215348e-02 > Transition dipole moment: 0 -> 38 5.961586e-03 -7.565217e-04 1.838067e-03 6.284212e-03 1.515284e-02 -1.922887e-03 4.671901e-03 1.597288e-02 > Transition dipole moment: 0 -> 39 -2.949387e-02 1.810252e-02 6.764123e-04 3.461282e-02 -7.496595e-02 4.601203e-02 1.719269e-03 8.797703e-02 > Transition dipole moment: 0 -> 40 -6.494530e-01 -6.009731e-02 6.097488e-03 6.522561e-01 -1.650745e+00 -1.527522e-01 1.549827e-02 1.657870e+00 > Transition dipole moment: 0 -> 41 7.985362e-02 7.585640e-04 -1.869411e-01 2.032834e-01 2.029677e-01 1.928078e-03 -4.751569e-01 5.166950e-01 > Transition dipole moment: 0 -> 42 -2.873652e-01 2.797611e-01 -5.523356e-04 4.010553e-01 -7.304097e-01 7.110819e-01 -1.403897e-03 1.019381e+00 > Transition dipole moment: 0 -> 43 3.922869e-01 -2.682148e-02 -1.135427e-02 3.933666e-01 9.970940e-01 -6.817341e-02 -2.885969e-02 9.998384e-01 > Transition dipole moment: 0 -> 44 -9.031122e-03 1.236228e-01 -8.776226e-02 1.518762e-01 -2.295483e-02 3.142180e-01 -2.230695e-01 3.860309e-01 > Transition dipole moment: 0 -> 45 -1.254857e-02 8.351016e-02 1.313583e-01 1.561615e-01 -3.189530e-02 2.122617e-01 3.338797e-01 3.969231e-01 > Transition dipole moment: 0 -> 46 2.535212e-02 4.278375e-02 5.042561e-01 5.067024e-01 6.443867e-02 1.087455e-01 1.281691e+00 1.287909e+00 > Transition dipole moment: 0 -> 47 -4.300534e-01 -4.881626e-02 -1.638321e-03 4.328182e-01 -1.093087e+00 -1.240786e-01 -4.164198e-03 1.100114e+00 > Transition dipole moment: 0 -> 48 4.533946e-02 1.146347e-03 -1.418609e-01 1.489345e-01 1.152414e-01 2.913723e-03 -3.605744e-01 3.785538e-01 > Transition dipole moment: 0 -> 49 -1.462255e-01 2.061792e-01 -5.719417e-03 2.528328e-01 -3.716681e-01 5.240553e-01 -1.453731e-02 6.426371e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) > Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) > Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) > Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) > Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) > Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) > Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) > Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) > Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) > Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) > Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) > Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) > Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) > Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) > Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) > Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) > Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) > Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) > Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) > Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) > Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) > Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) > Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) > Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) > Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) > Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) > Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) > Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) > Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) > Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) > Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) > Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) > Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) > Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) > Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) > Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) > Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) > Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) > Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) > Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) > Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) > Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) > Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) > Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) > Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) > Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) > Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) > Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) > Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 > Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 > Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 > Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 > Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 > Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 > Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 > Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 > Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 > Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 > Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 > Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 > Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 > Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 > Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 > Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 > Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 > Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 > Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 > Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 > Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 > Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 > Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 > Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 > Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 > Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 > Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 > Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 > Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 > Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 > Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 > Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 > Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 > Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 > Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 > Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 > Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 > Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 > Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 > Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 > Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 > Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 > Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 > Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 > Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 > Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 > Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 > Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 > Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 > Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 > Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 > Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 > Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 > Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 > Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 > Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 > Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 > Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 > Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 > Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 > Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 > Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 > Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 > Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 > Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 > Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 > Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 > Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 > Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 > Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 > Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 > Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 > Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 > Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 > Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 > Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 > Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 > Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 > Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 > Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 > Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 > Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 > Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 > Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 > Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 > Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 > Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 > Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 > Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 > Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 > Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 > Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 > Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 > Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 > Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 > Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 > Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 > Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 > Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 > Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 > Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 > Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 > Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 > Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 > Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 > Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 > Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 > Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 > Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 > Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 > Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 > Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 > Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 > Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 > Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 > Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 > Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 > Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 > Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 > Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 > Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 > Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 > Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 > Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 > Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 > Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 > Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 > Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 > Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 > Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 > Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 > Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 > Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 > Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 > Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 > Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 > Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 > Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 > Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 > Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 > Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 > Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 > Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 > Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 > Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 > Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 > Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) > Excitation energies: 5 4.257377e-02 1.158501e+00 9.786927e-01 (6 -> 8) > Excitation energies: 6 4.558679e-02 1.240490e+00 9.785168e-01 (6 -> 9) > Excitation energies: 7 7.954712e-02 2.164605e+00 6.683516e-02 (6 -> 7) > Excitation energies: 8 8.219698e-02 2.236711e+00 6.390304e-02 (5 -> 7) > Excitation energies: 9 1.488167e-01 4.049540e+00 8.299752e-02 (6 -> 11) > Excitation energies: 10 1.871293e-01 5.092089e+00 5.151442e-02 (6 -> 8) > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) > Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) > Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) > Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) > Excitation energies: 24 3.647935e-01 9.926617e+00 8.943133e-02 (5 -> 10) > Excitation energies: 25 3.676511e-01 1.000438e+01 8.475533e-01 (6 -> 13) > Excitation energies: 26 4.113729e-01 1.119412e+01 5.793135e-01 (6 -> 11) > Excitation energies: 27 4.883311e-01 1.328827e+01 2.713414e-01 (4 -> 11) > Excitation energies: 28 5.342699e-01 1.453834e+01 1.722073e-01 (4 -> 12) > Excitation energies: 29 5.454668e-01 1.484303e+01 1.374901e-01 (4 -> 11) > Excitation energies: 30 5.499457e-01 1.496490e+01 6.982690e-02 (4 -> 12) > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) > Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) > Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) > Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) > Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) > Excitation energies: 41 8.952701e-01 2.436173e+01 9.404719e-01 (1 -> 12) > Excitation energies: 42 9.143542e-01 2.488104e+01 9.207427e-01 (1 -> 13) > Excitation energies: 43 9.727570e-01 2.647028e+01 9.701378e-01 (0 -> 7) > Excitation energies: 44 1.004038e+00 2.732148e+01 9.923361e-01 (0 -> 8) > Excitation energies: 45 1.005952e+00 2.737355e+01 9.920391e-01 (0 -> 9) > Excitation energies: 46 1.044516e+00 2.842296e+01 9.848584e-01 (0 -> 10) > Excitation energies: 47 1.379500e+00 3.753840e+01 9.849042e-01 (0 -> 11) > Excitation energies: 48 1.427692e+00 3.884980e+01 9.781607e-01 (0 -> 12) > Excitation energies: 49 1.445881e+00 3.934474e+01 9.768791e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 > Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 > Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 > Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 > Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 > Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 > Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 > Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 > Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 > Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 > Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 > Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 > Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 > Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 > Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 > Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 > Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 > Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 > Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 > Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 > Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 > Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 > Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 > Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 > Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 > Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 > Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 > Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 > Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 > Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 > Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 > Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 > Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 > Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 > Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 > Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 > Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 > Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 > Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 > Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 > Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 > Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 > Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 > Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 > Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 > Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 > Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 > Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 > Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 > Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 > Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 > Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 > Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 > Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 > Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 > Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 > Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 > Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 > Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 > Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 > Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 > Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 > Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 > Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 > Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 > Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 > Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 > Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 > Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 > Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 > Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 > Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 > Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 > Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 > Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 > Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 > Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 > Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 > Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 > Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 > Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 > Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 > Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 > Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 > Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 > Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 > Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 > Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 > Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 > Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 > Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 > Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 > Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 > Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 > Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 > Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 > Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 > Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 > Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 > Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 > Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 > Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 > Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 > Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 > Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 > Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 > Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 > Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 > Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 > Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 > Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 > Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 > Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 > Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 > Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 > Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 > Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 > Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 > Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 > Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 > Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 > Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 > Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 > Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 > Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 > Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 > Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 > Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Transition Rate: 0.600000 > Transition Rate: 0.400000 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9) < Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7) < Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7) < Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10) < Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10) < Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13) < Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9) < Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7) < Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11) < Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11) < Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9) < Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8) < Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12) < Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13) < Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12) < Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8) < Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9) < Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10) < Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12) < Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13) < Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11) < Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7) < Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7) < Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8) < Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8) < Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9) < Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9) < Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10) < Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10) < Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12) < Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11) < Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11) < Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12) < Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13) < Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13) < Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7) < Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8) < Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9) < Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10) < Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12) < Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13) < Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11) < Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7) < Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8) < Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9) < Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10) < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) > Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) > Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) > Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) > Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) > Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) > Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) > Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) > Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) > Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) > Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) > Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) > Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) > Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) > Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) > Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) > Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) > Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) > Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) > Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) > Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) > Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) > Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) > Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) > Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) > Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) > Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) > Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) > Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) > Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) > Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) > Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) > Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) > Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) > Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) > Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) > Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) > Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) > Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) > Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) > Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) > Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) > Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) > Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) > Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) > Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) > Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) > Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 < Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01 < Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01 < Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01 < Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01 < Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01 < Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01 < Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01 < Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01 < Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01 < Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01 < Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02 < Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01 < Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01 < Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01 < Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01 < Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01 < Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01 < Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01 < Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01 < Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01 < Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01 < Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01 < Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01 < Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01 < Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01 < Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01 < Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01 < Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01 < Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01 < Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01 < Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01 < Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01 < Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01 < Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01 < Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01 < Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01 < Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01 < Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01 < Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01 < Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01 < Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01 < Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01 < Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01 < Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01 < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 > Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 > Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 > Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 > Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 > Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 > Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 > Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 > Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 > Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 > Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 > Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 > Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 > Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 > Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 > Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 > Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 > Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 > Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 > Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 > Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 > Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 > Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 > Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 > Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 > Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 > Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 > Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 > Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 > Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 > Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 > Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 > Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 > Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 > Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 > Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 > Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 > Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 > Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 > Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 > Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 > Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 > Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 > Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 > Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 > Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 > Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 > Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 > Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 > Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 > Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 < Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01 < Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01 < Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01 < Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01 < Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01 < Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01 < Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01 < Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01 < Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01 < Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01 < Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01 < Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01 < Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01 < Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01 < Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01 < Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01 < Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01 < Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01 < Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01 < Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01 < Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01 < Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01 < Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01 < Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01 < Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01 < Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01 < Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01 < Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01 < Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01 < Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01 < Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01 < Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01 < Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01 < Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01 < Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01 < Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01 < Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01 < Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01 < Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01 < Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01 < Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01 < Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01 < Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01 < Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01 < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 > Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 > Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 > Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 > Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 > Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 > Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 > Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 > Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 > Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 > Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 > Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 > Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 > Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 > Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 > Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 > Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 > Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 > Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 > Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 > Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 > Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 > Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 > Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 > Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 > Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 > Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 > Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 > Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 > Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 > Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 > Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 > Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 > Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 > Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 > Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 > Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 > Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 > Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 > Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 > Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 > Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 > Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 > Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 > Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 > Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 > Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 > Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 > Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 > Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 > Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 < Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 < Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 < Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 < Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 < Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 < Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 < Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 < Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 < Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 < Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 < Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 < Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 < Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 < Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 < Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 < Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 < Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 < Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 < Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 < Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 < Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 < Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 < Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 < Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 < Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 < Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 < Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 < Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 < Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 < Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 < Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 < Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 < Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 < Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 < Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 < Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 < Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 < Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 < Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 < Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 < Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 < Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 < Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 > Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 > Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 > Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 > Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 > Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 > Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 > Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 > Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 > Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 > Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 > Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 > Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 > Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 > Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 > Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 > Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 > Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 > Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 > Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 > Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 > Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 > Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 > Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 > Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 > Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 > Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 > Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 > Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 > Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 > Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 > Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 > Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 > Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 > Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 > Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 > Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 > Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 > Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 > Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 > Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 > Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 > Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 > Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 > Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 > Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 > Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 > Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 > Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 > Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) > Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) > Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) > Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) > Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) > Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) > Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) > Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) > Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) > Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) > Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) > Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) > Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) > Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) > Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) > Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) > Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) > Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) > Excitation energies: 40 8.675121e-01 2.360640e+01 9.345807e-01 (1 -> 11) > Excitation energies: 41 8.921136e-01 2.427584e+01 9.433915e-01 (1 -> 12) > Excitation energies: 42 9.107063e-01 2.478178e+01 9.227330e-01 (1 -> 13) > Excitation energies: 43 9.754928e-01 2.654472e+01 9.737184e-01 (0 -> 7) > Excitation energies: 44 1.006641e+00 2.739232e+01 9.815556e-01 (0 -> 8) > Excitation energies: 45 1.008032e+00 2.743017e+01 9.809177e-01 (0 -> 9) > Excitation energies: 46 1.042917e+00 2.837945e+01 9.846879e-01 (0 -> 10) > Excitation energies: 47 1.380451e+00 3.756429e+01 9.849439e-01 (0 -> 11) > Excitation energies: 48 1.426108e+00 3.880668e+01 9.785948e-01 (0 -> 12) > Excitation energies: 49 1.444389e+00 3.930414e+01 9.770593e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 > Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 > Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 > Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 > Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 > Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 > Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 > Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 > Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 > Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 > Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 > Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 > Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 > Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 > Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 > Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 > Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 > Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 > Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 > Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 > Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 > Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 > Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 > Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 > Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 > Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 > Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 > Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 > Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 > Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 > Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 > Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 > Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 > Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 > Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 > Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 > Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 > Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 > Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 > Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 > Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 > Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 > Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 > Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 > Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 > Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 > Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 > Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 > Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 > Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 > Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 > Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 > Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 > Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 > Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 > Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 > Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 > Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 > Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 > Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 > Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 > Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 > Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 > Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 > Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 > Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 > Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 > Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 > Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 > Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 > Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 > Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 > Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 > Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 > Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 > Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 > Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 > Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 > Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 > Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 > Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 > Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 > Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 > Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 > Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 > Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 > Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 > Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 > Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 > Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 > Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 > Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 > Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 > Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 > Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 > Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 > Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 > Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 > Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 > Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 > Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 > Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 > Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 > Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 > Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 > Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 > Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 > Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 > Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 > Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 > Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 > Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 > Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 > Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 > Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 > Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 > Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 > Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 > Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 > Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 > Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 > Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 > Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 > Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 > Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 > Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 > Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 > Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 > Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 > Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 > Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 > Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 > Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 > Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 > Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 > Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 > Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 > Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 > Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 > Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 > Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 > Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 > Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 > Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 > Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 > Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.997244e+00 1.087714e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 -5.048537e-02 -1.373788e+00 8.028431e-04 (6 -> 7) > Excitation energies: 2 -3.335566e-02 -9.076609e-01 8.561176e-02 (6 -> 7) > Excitation energies: 3 -2.010670e-02 -5.471355e-01 2.484573e-02 (6 -> 9) > Excitation energies: 4 2.189223e-02 5.957226e-01 9.724005e-01 (6 -> 7) > Excitation energies: 5 4.267944e-02 1.161376e+00 9.646236e-01 (6 -> 8) > Excitation energies: 6 4.570519e-02 1.243711e+00 9.644411e-01 (6 -> 9) > Excitation energies: 7 7.925386e-02 2.156625e+00 7.005630e-02 (6 -> 7) > Excitation energies: 8 8.173840e-02 2.224233e+00 6.180833e-02 (6 -> 7) > Excitation energies: 9 1.475373e-01 4.014726e+00 8.199553e-02 (6 -> 11) > Excitation energies: 10 1.860897e-01 5.063798e+00 5.505211e-02 (6 -> 8) > Excitation energies: 11 1.881126e-01 5.118844e+00 5.326817e-02 (6 -> 9) > Excitation energies: 12 2.031223e-01 5.527283e+00 1.959099e-01 (6 -> 10) > Excitation energies: 13 2.566897e-01 6.984939e+00 9.213504e-01 (5 -> 11) > Excitation energies: 14 2.742889e-01 7.463841e+00 3.365251e-02 (5 -> 11) > Excitation energies: 15 2.758363e-01 7.505948e+00 1.280490e-01 (5 -> 11) > Excitation energies: 16 2.991374e-01 8.140009e+00 -2.368933e-01 (5 -> 13) > Excitation energies: 17 2.996659e-01 8.154389e+00 1.264076e-01 (5 -> 12) > Excitation energies: 18 3.000356e-01 8.164450e+00 5.715397e-01 (5 -> 13) > Excitation energies: 19 3.007550e-01 8.184025e+00 3.117402e-01 (5 -> 12) > Excitation energies: 20 3.012703e-01 8.198048e+00 1.076430e-01 (5 -> 12) > Excitation energies: 21 3.020101e-01 8.218178e+00 8.117811e-01 (5 -> 12) > Excitation energies: 22 3.402894e-01 9.259819e+00 5.278084e-01 (6 -> 11) > Excitation energies: 23 3.439433e-01 9.359249e+00 9.005644e-01 (6 -> 12) > Excitation energies: 24 3.663290e-01 9.968400e+00 1.440360e-01 (6 -> 13) > Excitation energies: 25 3.668130e-01 9.981570e+00 8.298888e-01 (6 -> 13) > Excitation energies: 26 4.107952e-01 1.117840e+01 5.692893e-01 (6 -> 11) > Excitation energies: 27 4.872158e-01 1.325792e+01 2.656765e-01 (4 -> 11) > Excitation energies: 28 5.330950e-01 1.450637e+01 1.659211e-01 (4 -> 12) > Excitation energies: 29 5.438177e-01 1.479815e+01 1.210674e-01 (4 -> 11) > Excitation energies: 30 5.482461e-01 1.491866e+01 7.098440e-02 (4 -> 12) > Excitation energies: 31 5.569623e-01 1.515584e+01 9.175049e-01 (4 -> 11) > Excitation energies: 32 5.875156e-01 1.598724e+01 9.064966e-01 (4 -> 12) > Excitation energies: 33 6.056709e-01 1.648128e+01 9.186177e-01 (4 -> 13) > Excitation energies: 34 6.991308e-01 1.902447e+01 9.951398e-01 (2 -> 11) > Excitation energies: 35 7.034598e-01 1.914227e+01 9.918955e-01 (3 -> 11) > Excitation energies: 36 7.601424e-01 2.068469e+01 9.956996e-01 (2 -> 12) > Excitation energies: 37 7.625515e-01 2.075025e+01 9.925476e-01 (3 -> 12) > Excitation energies: 38 7.778525e-01 2.116661e+01 9.966701e-01 (2 -> 13) > Excitation energies: 39 7.824765e-01 2.129244e+01 9.929030e-01 (3 -> 13) > Excitation energies: 40 8.674338e-01 2.360426e+01 9.356116e-01 (1 -> 11) > Excitation energies: 41 8.943073e-01 2.433554e+01 9.406446e-01 (1 -> 12) > Excitation energies: 42 9.144804e-01 2.488448e+01 9.216807e-01 (1 -> 13) > Excitation energies: 43 9.714842e-01 2.643564e+01 9.705394e-01 (0 -> 7) > Excitation energies: 44 1.003293e+00 2.730122e+01 9.905532e-01 (0 -> 8) > Excitation energies: 45 1.005193e+00 2.735291e+01 9.900198e-01 (0 -> 9) > Excitation energies: 46 1.044141e+00 2.841276e+01 9.848828e-01 (0 -> 10) > Excitation energies: 47 1.379063e+00 3.752651e+01 9.848816e-01 (0 -> 11) > Excitation energies: 48 1.427388e+00 3.884152e+01 9.781969e-01 (0 -> 12) > Excitation energies: 49 1.446617e+00 3.936477e+01 9.769355e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 > Total dipole moment: 1 6.735857e+00 -1.812527e-01 -3.278114e-02 6.738375e+00 1.712084e+01 -4.606985e-01 -8.332136e-02 1.712724e+01 > Total dipole moment: 2 6.744596e+00 -1.814605e-01 -3.275016e-02 6.747116e+00 1.714306e+01 -4.612267e-01 -8.324262e-02 1.714946e+01 > Total dipole moment: 3 6.737468e+00 -1.813017e-01 -3.277777e-02 6.739986e+00 1.712494e+01 -4.608231e-01 -8.331280e-02 1.713134e+01 > Total dipole moment: 4 7.861434e+00 -2.081250e-01 -2.884086e-02 7.864241e+00 1.998178e+01 -5.290010e-01 -7.330617e-02 1.998891e+01 > Total dipole moment: 5 7.896689e+00 -2.232337e-01 -3.099201e-02 7.899905e+00 2.007139e+01 -5.674036e-01 -7.877386e-02 2.007956e+01 > Total dipole moment: 6 7.886755e+00 -2.216049e-01 -3.178638e-02 7.889932e+00 2.004614e+01 -5.632636e-01 -8.079294e-02 2.005421e+01 > Total dipole moment: 7 6.742730e+00 -1.816228e-01 -3.283124e-02 6.745255e+00 1.713831e+01 -4.616391e-01 -8.344870e-02 1.714473e+01 > Total dipole moment: 8 6.746419e+00 -1.816145e-01 -3.281862e-02 6.748943e+00 1.714769e+01 -4.616182e-01 -8.341662e-02 1.715411e+01 > Total dipole moment: 9 6.732071e+00 -1.841501e-01 -3.371956e-02 6.734674e+00 1.711122e+01 -4.680629e-01 -8.570659e-02 1.711784e+01 > Total dipole moment: 10 6.739637e+00 -1.813848e-01 -3.277622e-02 6.742157e+00 1.713045e+01 -4.610343e-01 -8.330885e-02 1.713686e+01 > Total dipole moment: 11 6.739279e+00 -1.813339e-01 -3.277855e-02 6.741798e+00 1.712954e+01 -4.609049e-01 -8.331478e-02 1.713594e+01 > Total dipole moment: 12 6.696432e+00 -1.913055e-01 -3.626091e-02 6.699262e+00 1.702064e+01 -4.862502e-01 -9.216607e-02 1.702783e+01 > Total dipole moment: 13 6.629567e+00 -5.865639e-01 -1.526236e-01 6.657215e+00 1.685068e+01 -1.490897e+00 -3.879306e-01 1.692096e+01 > Total dipole moment: 14 6.735873e+00 -1.818965e-01 -3.293468e-02 6.738409e+00 1.712089e+01 -4.623350e-01 -8.371162e-02 1.712733e+01 > Total dipole moment: 15 6.737405e+00 -1.869804e-01 -3.504892e-02 6.740091e+00 1.712478e+01 -4.752569e-01 -8.908548e-02 1.713161e+01 > Total dipole moment: 16 6.735199e+00 -1.487489e-01 -3.389674e-02 6.736927e+00 1.711917e+01 -3.780820e-01 -8.615693e-02 1.712356e+01 > Total dipole moment: 17 6.739721e+00 -1.901258e-01 -3.192064e-02 6.742478e+00 1.713067e+01 -4.832516e-01 -8.113419e-02 1.713767e+01 > Total dipole moment: 18 6.609020e+00 5.064071e-02 -6.223783e-02 6.609507e+00 1.679846e+01 1.287159e-01 -1.581928e-01 1.679969e+01 > Total dipole moment: 19 6.761241e+00 -2.347177e-01 -2.727261e-02 6.765369e+00 1.718537e+01 -5.965929e-01 -6.932006e-02 1.719586e+01 > Total dipole moment: 20 6.733537e+00 -1.884787e-01 -3.325682e-02 6.736257e+00 1.711495e+01 -4.790652e-01 -8.453042e-02 1.712186e+01 > Total dipole moment: 21 6.841433e+00 -5.021285e-01 -9.807590e-04 6.859836e+00 1.738919e+01 -1.276284e+00 -2.492841e-03 1.743597e+01 > Total dipole moment: 22 6.571453e+00 -2.012883e-01 -6.975290e-02 6.574905e+00 1.670297e+01 -5.116238e-01 -1.772942e-01 1.671175e+01 > Total dipole moment: 23 6.550915e+00 -6.633894e-01 1.900853e-02 6.584446e+00 1.665077e+01 -1.686168e+00 4.831486e-02 1.673600e+01 > Total dipole moment: 24 6.723463e+00 -1.551314e-01 -3.307003e-02 6.725334e+00 1.708934e+01 -3.943048e-01 -8.405566e-02 1.709410e+01 > Total dipole moment: 25 6.426222e+00 7.131794e-01 -2.055790e-02 6.465708e+00 1.633383e+01 1.812722e+00 -5.225298e-02 1.643419e+01 > Total dipole moment: 26 6.552127e+00 -2.206742e-01 -7.976711e-02 6.556327e+00 1.665385e+01 -5.608981e-01 -2.027478e-01 1.666452e+01 > Total dipole moment: 27 6.651535e+00 -2.206958e-01 -4.626065e-02 6.655356e+00 1.690652e+01 -5.609528e-01 -1.175829e-01 1.691623e+01 > Total dipole moment: 28 6.678267e+00 -2.074208e-01 -3.269613e-02 6.681567e+00 1.697446e+01 -5.272112e-01 -8.310529e-02 1.698285e+01 > Total dipole moment: 29 6.719620e+00 -1.884605e-01 -3.497300e-02 6.722353e+00 1.707957e+01 -4.790189e-01 -8.889253e-02 1.708652e+01 > Total dipole moment: 30 6.728588e+00 -1.852066e-01 -3.267229e-02 6.731216e+00 1.710237e+01 -4.707483e-01 -8.304469e-02 1.710905e+01 > Total dipole moment: 31 5.759968e+00 -5.646460e-01 -1.554218e-01 5.789664e+00 1.464038e+01 -1.435187e+00 -3.950428e-01 1.471586e+01 > Total dipole moment: 32 6.111552e+00 -6.270883e-01 1.596865e-02 6.143660e+00 1.553402e+01 -1.593900e+00 4.058827e-02 1.561563e+01 > Total dipole moment: 33 5.930060e+00 7.583411e-01 -2.162728e-02 5.978391e+00 1.507271e+01 1.927511e+00 -5.497107e-02 1.519556e+01 > Total dipole moment: 34 5.377066e+00 -6.620954e-01 -1.699053e-01 5.420339e+00 1.366714e+01 -1.682879e+00 -4.318564e-01 1.377713e+01 > Total dipole moment: 35 5.378819e+00 -6.578120e-01 -1.747606e-01 5.421712e+00 1.367160e+01 -1.671992e+00 -4.441972e-01 1.378062e+01 > Total dipole moment: 36 5.793420e+00 -6.699918e-01 2.908188e-02 5.832105e+00 1.472541e+01 -1.702950e+00 7.391877e-02 1.482373e+01 > Total dipole moment: 37 5.796765e+00 -6.679550e-01 2.485177e-02 5.835175e+00 1.473391e+01 -1.697773e+00 6.316691e-02 1.483154e+01 > Total dipole moment: 38 5.634377e+00 8.501193e-01 -1.006569e-02 5.698158e+00 1.432116e+01 2.160788e+00 -2.558444e-02 1.448328e+01 > Total dipole moment: 39 5.637362e+00 8.554540e-01 -1.465171e-02 5.701917e+00 1.432875e+01 2.174348e+00 -3.724093e-02 1.449283e+01 > Total dipole moment: 40 6.075126e+00 -6.110106e-01 -1.600533e-01 6.107872e+00 1.544143e+01 -1.553034e+00 -4.068149e-01 1.552467e+01 > Total dipole moment: 41 6.407203e+00 -6.570176e-01 2.203494e-02 6.440839e+00 1.628549e+01 -1.669972e+00 5.600724e-02 1.637098e+01 > Total dipole moment: 42 6.263761e+00 7.400052e-01 -2.005918e-02 6.307354e+00 1.592090e+01 1.880906e+00 -5.098535e-02 1.603170e+01 > Total dipole moment: 43 7.436738e+00 -1.884914e-01 -3.333227e-02 7.439201e+00 1.890231e+01 -4.790974e-01 -8.472220e-02 1.890857e+01 > Total dipole moment: 44 7.469712e+00 -1.961639e-01 -3.079229e-02 7.472351e+00 1.898612e+01 -4.985991e-01 -7.826620e-02 1.899283e+01 > Total dipole moment: 45 7.469271e+00 -1.943159e-01 -3.162133e-02 7.471865e+00 1.898500e+01 -4.939017e-01 -8.037343e-02 1.899159e+01 > Total dipole moment: 46 5.334769e+00 -3.474087e-01 -1.266434e-01 5.347569e+00 1.355963e+01 -8.830249e-01 -3.218956e-01 1.359217e+01 > Total dipole moment: 47 5.727034e+00 -6.683875e-01 -1.738396e-01 5.768525e+00 1.455667e+01 -1.698872e+00 -4.418564e-01 1.466213e+01 > Total dipole moment: 48 6.142773e+00 -6.809322e-01 2.528273e-02 6.180450e+00 1.561337e+01 -1.730757e+00 6.426230e-02 1.570914e+01 > Total dipole moment: 49 5.985600e+00 8.390196e-01 -1.456636e-02 6.044135e+00 1.521388e+01 2.132576e+00 -3.702400e-02 1.536266e+01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 > Electronic dipole moment: 1 6.790893e+00 -1.620867e-01 -2.429469e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175096e-03 1.726565e+01 > Electronic dipole moment: 2 6.799632e+00 -1.622945e-01 -2.398492e-03 6.801569e+00 1.728294e+01 -4.125115e-01 -6.096359e-03 1.728787e+01 > Electronic dipole moment: 3 6.792504e+00 -1.621357e-01 -2.426099e-03 6.794439e+00 1.726483e+01 -4.121079e-01 -6.166531e-03 1.726974e+01 > Electronic dipole moment: 4 7.916469e+00 -1.889589e-01 1.510810e-03 7.918724e+00 2.012166e+01 -4.802858e-01 3.840098e-03 2.012739e+01 > Electronic dipole moment: 5 7.951725e+00 -2.040677e-01 -6.403434e-04 7.954343e+00 2.021127e+01 -5.186884e-01 -1.627591e-03 2.021793e+01 > Electronic dipole moment: 6 7.941791e+00 -2.024389e-01 -1.434713e-03 7.944371e+00 2.018602e+01 -5.145484e-01 -3.646678e-03 2.019258e+01 > Electronic dipole moment: 7 6.797765e+00 -1.624567e-01 -2.479570e-03 6.799707e+00 1.727820e+01 -4.129239e-01 -6.302439e-03 1.728313e+01 > Electronic dipole moment: 8 6.801455e+00 -1.624485e-01 -2.466949e-03 6.803395e+00 1.728758e+01 -4.129030e-01 -6.270360e-03 1.729251e+01 > Electronic dipole moment: 9 6.787107e+00 -1.649840e-01 -3.367889e-03 6.789113e+00 1.725111e+01 -4.193477e-01 -8.560322e-03 1.725621e+01 > Electronic dipole moment: 10 6.794673e+00 -1.622188e-01 -2.424546e-03 6.796609e+00 1.727034e+01 -4.123191e-01 -6.162582e-03 1.727526e+01 > Electronic dipole moment: 11 6.794315e+00 -1.621679e-01 -2.426880e-03 6.796250e+00 1.726943e+01 -4.121897e-01 -6.168515e-03 1.727435e+01 > Electronic dipole moment: 12 6.751468e+00 -1.721395e-01 -5.909243e-03 6.753664e+00 1.716052e+01 -4.375350e-01 -1.501980e-02 1.716611e+01 > Electronic dipole moment: 13 6.684603e+00 -5.673978e-01 -1.222719e-01 6.709755e+00 1.699057e+01 -1.442182e+00 -3.107843e-01 1.705450e+01 > Electronic dipole moment: 14 6.790909e+00 -1.627305e-01 -2.583010e-03 6.792859e+00 1.726077e+01 -4.136198e-01 -6.565357e-03 1.726573e+01 > Electronic dipole moment: 15 6.792441e+00 -1.678144e-01 -4.697247e-03 6.794516e+00 1.726467e+01 -4.265417e-01 -1.193921e-02 1.726994e+01 > Electronic dipole moment: 16 6.790235e+00 -1.295829e-01 -3.545070e-03 6.791472e+00 1.725906e+01 -3.293668e-01 -9.010670e-03 1.726220e+01 > Electronic dipole moment: 17 6.794757e+00 -1.709597e-01 -1.568971e-03 6.796907e+00 1.727055e+01 -4.345364e-01 -3.987926e-03 1.727602e+01 > Electronic dipole moment: 18 6.664055e+00 6.980674e-02 -3.188616e-02 6.664497e+00 1.693834e+01 1.774311e-01 -8.104654e-02 1.693947e+01 > Electronic dipole moment: 19 6.816277e+00 -2.155516e-01 3.079064e-03 6.819685e+00 1.732525e+01 -5.478777e-01 7.826203e-03 1.733391e+01 > Electronic dipole moment: 20 6.788573e+00 -1.693127e-01 -2.905148e-03 6.790685e+00 1.725483e+01 -4.303500e-01 -7.384151e-03 1.726020e+01 > Electronic dipole moment: 21 6.896469e+00 -4.829625e-01 2.937091e-02 6.913422e+00 1.752908e+01 -1.227569e+00 7.465342e-02 1.757217e+01 > Electronic dipole moment: 22 6.626489e+00 -1.821222e-01 -3.940123e-02 6.629108e+00 1.684286e+01 -4.629086e-01 -1.001480e-01 1.684952e+01 > Electronic dipole moment: 23 6.605951e+00 -6.442234e-01 4.936020e-02 6.637473e+00 1.679066e+01 -1.637453e+00 1.254611e-01 1.687078e+01 > Electronic dipole moment: 24 6.778499e+00 -1.359654e-01 -2.718364e-03 6.779863e+00 1.722923e+01 -3.455896e-01 -6.909393e-03 1.723270e+01 > Electronic dipole moment: 25 6.481258e+00 7.323454e-01 9.793769e-03 6.522510e+00 1.647372e+01 1.861437e+00 2.489328e-02 1.657857e+01 > Electronic dipole moment: 26 6.607162e+00 -2.015082e-01 -4.941544e-02 6.610419e+00 1.679374e+01 -5.121829e-01 -1.256015e-01 1.680201e+01 > Electronic dipole moment: 27 6.706570e+00 -2.015298e-01 -1.590898e-02 6.709616e+00 1.704640e+01 -5.122376e-01 -4.043659e-02 1.705415e+01 > Electronic dipole moment: 28 6.733303e+00 -1.882548e-01 -2.344461e-03 6.735934e+00 1.711435e+01 -4.784960e-01 -5.959028e-03 1.712104e+01 > Electronic dipole moment: 29 6.774656e+00 -1.692944e-01 -4.621335e-03 6.776772e+00 1.721946e+01 -4.303037e-01 -1.174626e-02 1.722484e+01 > Electronic dipole moment: 30 6.783624e+00 -1.660406e-01 -2.320619e-03 6.785656e+00 1.724226e+01 -4.220331e-01 -5.898427e-03 1.724742e+01 > Electronic dipole moment: 31 5.815004e+00 -5.454800e-01 -1.250701e-01 5.841871e+00 1.478027e+01 -1.386472e+00 -3.178965e-01 1.484856e+01 > Electronic dipole moment: 32 6.166588e+00 -6.079222e-01 4.632032e-02 6.196654e+00 1.567391e+01 -1.545185e+00 1.177345e-01 1.575033e+01 > Electronic dipole moment: 33 5.985096e+00 7.775072e-01 8.724392e-03 6.035393e+00 1.521260e+01 1.976227e+00 2.217520e-02 1.534044e+01 > Electronic dipole moment: 34 5.432101e+00 -6.429294e-01 -1.395537e-01 5.471797e+00 1.380703e+01 -1.634164e+00 -3.547101e-01 1.390792e+01 > Electronic dipole moment: 35 5.433855e+00 -6.386460e-01 -1.444089e-01 5.473162e+00 1.381149e+01 -1.623276e+00 -3.670510e-01 1.391139e+01 > Electronic dipole moment: 36 5.848456e+00 -6.508258e-01 5.943355e-02 5.884857e+00 1.486529e+01 -1.654234e+00 1.510650e-01 1.495782e+01 > Electronic dipole moment: 37 5.851801e+00 -6.487890e-01 5.520344e-02 5.887916e+00 1.487380e+01 -1.649057e+00 1.403132e-01 1.496559e+01 > Electronic dipole moment: 38 5.689413e+00 8.692853e-01 2.028598e-02 5.755474e+00 1.446105e+01 2.209503e+00 5.156182e-02 1.462896e+01 > Electronic dipole moment: 39 5.692397e+00 8.746200e-01 1.569996e-02 5.759218e+00 1.446863e+01 2.223063e+00 3.990534e-02 1.463848e+01 > Electronic dipole moment: 40 6.130162e+00 -5.918446e-01 -1.297016e-01 6.160031e+00 1.558132e+01 -1.504319e+00 -3.296687e-01 1.565724e+01 > Electronic dipole moment: 41 6.462239e+00 -6.378515e-01 5.238661e-02 6.493853e+00 1.642538e+01 -1.621257e+00 1.331535e-01 1.650573e+01 > Electronic dipole moment: 42 6.318797e+00 7.591713e-01 1.029249e-02 6.364247e+00 1.606078e+01 1.929621e+00 2.616092e-02 1.617631e+01 > Electronic dipole moment: 43 7.491774e+00 -1.693254e-01 -2.980604e-03 7.493688e+00 1.904219e+01 -4.303822e-01 -7.575940e-03 1.904706e+01 > Electronic dipole moment: 44 7.524748e+00 -1.769979e-01 -4.406155e-04 7.526829e+00 1.912601e+01 -4.498839e-01 -1.119933e-03 1.913130e+01 > Electronic dipole moment: 45 7.524307e+00 -1.751498e-01 -1.269663e-03 7.526345e+00 1.912488e+01 -4.451865e-01 -3.227163e-03 1.913007e+01 > Electronic dipole moment: 46 5.389805e+00 -3.282426e-01 -9.629176e-02 5.400650e+00 1.369952e+01 -8.343097e-01 -2.447493e-01 1.372708e+01 > Electronic dipole moment: 47 5.782070e+00 -6.492215e-01 -1.434880e-01 5.820172e+00 1.469656e+01 -1.650157e+00 -3.647101e-01 1.479341e+01 > Electronic dipole moment: 48 6.197809e+00 -6.617661e-01 5.563440e-02 6.233286e+00 1.575326e+01 -1.682042e+00 1.414086e-01 1.584344e+01 > Electronic dipole moment: 49 6.040635e+00 8.581856e-01 1.578531e-02 6.101312e+00 1.535377e+01 2.181291e+00 4.012226e-02 1.550799e+01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.933939e-04 2.646535e-05 6.083995e-06 8.938065e-04 -2.270781e-03 6.726822e-05 1.546398e-05 2.271830e-03 > Transition dipole moment: 0 -> 2 -9.499108e-02 2.415396e-03 9.027258e-04 9.502607e-02 -2.414433e-01 6.139326e-03 2.294501e-03 2.415322e-01 > Transition dipole moment: 0 -> 3 -2.489877e-02 1.043487e-04 -3.968929e-03 2.521333e-02 -6.328638e-02 2.652280e-04 -1.008801e-02 6.408592e-02 > Transition dipole moment: 0 -> 4 -1.082199e+00 3.078480e-02 -7.121246e-04 1.082637e+00 -2.750675e+00 7.824718e-02 -1.810041e-03 2.751789e+00 > Transition dipole moment: 0 -> 5 1.259997e-01 -1.564217e-01 5.396282e-02 2.079800e-01 3.202594e-01 -3.975843e-01 1.371598e-01 5.286324e-01 > Transition dipole moment: 0 -> 6 8.431765e-02 -6.636196e-02 -1.444505e-01 1.799426e-01 2.143141e-01 -1.686753e-01 -3.671567e-01 4.573685e-01 > Transition dipole moment: 0 -> 7 -8.860663e-02 1.478271e-03 4.948610e-03 8.875702e-02 -2.252156e-01 3.757391e-03 1.257812e-02 2.255979e-01 > Transition dipole moment: 0 -> 8 -8.045472e-02 -7.939107e-04 -3.606858e-03 8.053944e-02 -2.044955e-01 -2.017920e-03 -9.167721e-03 2.047109e-01 > Transition dipole moment: 0 -> 9 2.040150e-02 -3.987741e-03 -3.704945e-04 2.079088e-02 5.185545e-02 -1.013583e-02 -9.417034e-04 5.284515e-02 > Transition dipole moment: 0 -> 10 2.591772e-03 -6.878429e-03 4.231950e-03 8.481714e-03 6.587628e-03 -1.748323e-02 1.075655e-02 2.155837e-02 > Transition dipole moment: 0 -> 11 5.963819e-04 -2.181975e-03 -8.052876e-03 8.364538e-03 1.515852e-03 -5.546028e-03 -2.046837e-02 2.126054e-02 > Transition dipole moment: 0 -> 12 -6.537278e-03 -6.612355e-03 -5.138085e-02 5.221543e-02 -1.661611e-02 -1.680693e-02 -1.305971e-01 1.327184e-01 > Transition dipole moment: 0 -> 13 1.360276e-01 6.592838e-01 -7.327165e-02 6.771465e-01 3.457477e-01 1.675733e+00 -1.862380e-01 1.721135e+00 > Transition dipole moment: 0 -> 14 1.044000e-02 2.101772e-02 -8.070599e-03 2.481678e-02 2.653585e-02 5.342173e-02 -2.051342e-02 6.307799e-02 > Transition dipole moment: 0 -> 15 -7.808292e-03 1.091204e-01 -9.068622e-03 1.097747e-01 -1.984670e-02 2.773565e-01 -2.305014e-02 2.790194e-01 > Transition dipole moment: 0 -> 16 8.038164e-02 -9.877389e-02 5.190742e-02 1.375204e-01 2.043098e-01 -2.510582e-01 1.319355e-01 3.495421e-01 > Transition dipole moment: 0 -> 17 -1.224867e-02 -7.393943e-03 3.720327e-02 3.985955e-02 -3.113303e-02 -1.879353e-02 9.456130e-02 1.013129e-01 > Transition dipole moment: 0 -> 18 -1.799598e-01 2.511207e-01 -5.568836e-02 3.139241e-01 -4.574124e-01 6.382852e-01 -1.415457e-01 7.979156e-01 > Transition dipole moment: 0 -> 19 -9.481850e-03 -1.469426e-02 7.908282e-02 8.099333e-02 -2.410046e-02 -3.734910e-02 2.010085e-01 2.058645e-01 > Transition dipole moment: 0 -> 20 -1.331416e-02 -2.730468e-02 2.873215e-02 4.181326e-02 -3.384123e-02 -6.940158e-02 7.302986e-02 1.062787e-01 > Transition dipole moment: 0 -> 21 -9.944088e-02 8.717608e-02 2.334072e-01 2.682668e-01 -2.527536e-01 2.215795e-01 5.932620e-01 6.818663e-01 > Transition dipole moment: 0 -> 22 4.455410e-01 -8.360079e-02 1.387605e-02 4.535288e-01 1.132452e+00 -2.124920e-01 3.526942e-02 1.152756e+00 > Transition dipole moment: 0 -> 23 -1.202977e-01 1.807330e-02 1.380156e-01 1.839741e-01 -3.057663e-01 4.593775e-02 3.508007e-01 4.676157e-01 > Transition dipole moment: 0 -> 24 1.541745e-03 -9.582628e-03 2.343860e-02 2.536872e-02 3.918727e-03 -2.435662e-02 5.957500e-02 6.448086e-02 > Transition dipole moment: 0 -> 25 3.776928e-02 -5.870308e-02 -9.462724e-03 7.044227e-02 9.599994e-02 -1.492084e-01 -2.405185e-02 1.790464e-01 > Transition dipole moment: 0 -> 26 3.422074e-01 -8.929539e-02 -2.186006e-02 3.543408e-01 8.698045e-01 -2.269663e-01 -5.556275e-02 9.006447e-01 > Transition dipole moment: 0 -> 27 4.943296e-02 1.829060e-02 3.482362e-03 5.282320e-02 1.256461e-01 4.649007e-02 8.851283e-03 1.342632e-01 > Transition dipole moment: 0 -> 28 1.314321e-02 -4.549752e-03 -8.394056e-02 8.508503e-02 3.340672e-02 -1.156432e-02 -2.133557e-01 2.162646e-01 > Transition dipole moment: 0 -> 29 3.628095e-02 4.293193e-03 -6.396088e-03 3.708974e-02 9.221698e-02 1.091221e-02 -1.625724e-02 9.427272e-02 > Transition dipole moment: 0 -> 30 4.450632e-04 -5.846185e-03 -2.240730e-02 2.316167e-02 1.131238e-03 -1.485952e-02 -5.695369e-02 5.887112e-02 > Transition dipole moment: 0 -> 31 3.479032e-01 5.058016e-04 4.694051e-03 3.479352e-01 8.842818e-01 1.285620e-03 1.193109e-02 8.843632e-01 > Transition dipole moment: 0 -> 32 -2.848046e-02 -1.118530e-04 8.222990e-02 8.702244e-02 -7.239011e-02 -2.843020e-04 2.090076e-01 2.211890e-01 > Transition dipole moment: 0 -> 33 9.199456e-02 -6.252954e-02 -6.176497e-03 1.114051e-01 2.338269e-01 -1.589343e-01 -1.569909e-02 2.831635e-01 > Transition dipole moment: 0 -> 34 1.380154e-02 3.524768e-03 1.219375e-01 1.227667e-01 3.508001e-02 8.959068e-03 3.099342e-01 3.120418e-01 > Transition dipole moment: 0 -> 35 2.686995e-02 3.760711e-02 5.533194e-03 4.655003e-02 6.829661e-02 9.558776e-02 1.406398e-02 1.183184e-01 > Transition dipole moment: 0 -> 36 7.229071e-02 2.997446e-02 -3.681706e-03 7.834520e-02 1.837447e-01 7.618750e-02 -9.357965e-03 1.991337e-01 > Transition dipole moment: 0 -> 37 -1.247467e-03 -3.381782e-03 1.618800e-02 1.658445e-02 -3.170746e-03 -8.595634e-03 4.114581e-02 4.215348e-02 > Transition dipole moment: 0 -> 38 5.961586e-03 -7.565217e-04 1.838067e-03 6.284212e-03 1.515284e-02 -1.922887e-03 4.671901e-03 1.597288e-02 > Transition dipole moment: 0 -> 39 -2.949387e-02 1.810252e-02 6.764123e-04 3.461282e-02 -7.496595e-02 4.601203e-02 1.719269e-03 8.797703e-02 > Transition dipole moment: 0 -> 40 -6.494530e-01 -6.009731e-02 6.097488e-03 6.522561e-01 -1.650745e+00 -1.527522e-01 1.549827e-02 1.657870e+00 > Transition dipole moment: 0 -> 41 7.985362e-02 7.585640e-04 -1.869411e-01 2.032834e-01 2.029677e-01 1.928078e-03 -4.751569e-01 5.166950e-01 > Transition dipole moment: 0 -> 42 -2.873652e-01 2.797611e-01 -5.523356e-04 4.010553e-01 -7.304097e-01 7.110819e-01 -1.403897e-03 1.019381e+00 > Transition dipole moment: 0 -> 43 3.922869e-01 -2.682148e-02 -1.135427e-02 3.933666e-01 9.970940e-01 -6.817341e-02 -2.885969e-02 9.998384e-01 > Transition dipole moment: 0 -> 44 -9.031122e-03 1.236228e-01 -8.776226e-02 1.518762e-01 -2.295483e-02 3.142180e-01 -2.230695e-01 3.860309e-01 > Transition dipole moment: 0 -> 45 -1.254857e-02 8.351016e-02 1.313583e-01 1.561615e-01 -3.189530e-02 2.122617e-01 3.338797e-01 3.969231e-01 > Transition dipole moment: 0 -> 46 2.535212e-02 4.278375e-02 5.042561e-01 5.067024e-01 6.443867e-02 1.087455e-01 1.281691e+00 1.287909e+00 > Transition dipole moment: 0 -> 47 -4.300534e-01 -4.881626e-02 -1.638321e-03 4.328182e-01 -1.093087e+00 -1.240786e-01 -4.164198e-03 1.100114e+00 > Transition dipole moment: 0 -> 48 4.533946e-02 1.146347e-03 -1.418609e-01 1.489345e-01 1.152414e-01 2.913723e-03 -3.605744e-01 3.785538e-01 > Transition dipole moment: 0 -> 49 -1.462255e-01 2.061792e-01 -5.719417e-03 2.528328e-01 -3.716681e-01 5.240553e-01 -1.453731e-02 6.426371e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) > Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) > Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) > Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) > Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) > Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) > Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) > Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) > Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) > Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) > Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) > Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) > Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) > Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) > Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) > Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) > Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) > Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) > Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) > Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) > Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) > Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) > Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) > Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) > Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) > Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) > Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) > Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) > Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) > Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) > Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) > Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) > Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) > Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) > Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) > Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) > Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) > Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) > Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) > Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) > Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) > Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) > Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) > Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) > Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) > Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) > Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) > Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) > Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 > Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 > Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 > Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 > Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 > Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 > Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 > Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 > Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 > Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 > Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 > Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 > Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 > Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 > Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 > Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 > Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 > Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 > Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 > Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 > Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 > Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 > Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 > Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 > Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 > Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 > Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 > Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 > Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 > Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 > Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 > Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 > Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 > Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 > Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 > Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 > Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 > Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 > Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 > Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 > Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 > Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 > Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 > Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 > Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 > Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 > Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 > Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 > Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 > Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 > Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 > Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 > Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 > Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 > Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 > Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 > Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 > Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 > Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 > Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 > Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 > Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 > Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 > Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 > Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 > Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 > Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 > Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 > Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 > Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 > Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 > Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 > Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 > Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 > Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 > Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 > Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 > Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 > Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 > Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 > Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 > Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 > Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 > Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 > Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 > Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 > Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 > Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 > Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 > Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 > Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 > Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 > Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 > Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 > Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 > Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 > Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 > Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 > Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 > Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 > Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 > Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 > Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 > Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 > Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 > Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 > Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 > Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 > Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 > Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 > Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 > Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 > Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 > Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 > Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 > Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 > Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 > Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 > Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 > Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 > Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 > Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 > Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 > Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 > Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 > Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 > Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 > Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 > Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 > Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 > Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 > Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 > Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 > Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 > Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 > Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 > Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 > Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 > Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 > Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 > Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 > Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 > Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 > Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 > Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 > Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 > Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) > Excitation energies: 5 4.257377e-02 1.158501e+00 9.786927e-01 (6 -> 8) > Excitation energies: 6 4.558679e-02 1.240490e+00 9.785168e-01 (6 -> 9) > Excitation energies: 7 7.954712e-02 2.164605e+00 6.683516e-02 (6 -> 7) > Excitation energies: 8 8.219698e-02 2.236711e+00 6.390304e-02 (5 -> 7) > Excitation energies: 9 1.488167e-01 4.049540e+00 8.299752e-02 (6 -> 11) > Excitation energies: 10 1.871293e-01 5.092089e+00 5.151442e-02 (6 -> 8) > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) > Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) > Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) > Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) > Excitation energies: 24 3.647935e-01 9.926617e+00 8.943133e-02 (5 -> 10) > Excitation energies: 25 3.676511e-01 1.000438e+01 8.475533e-01 (6 -> 13) > Excitation energies: 26 4.113729e-01 1.119412e+01 5.793135e-01 (6 -> 11) > Excitation energies: 27 4.883311e-01 1.328827e+01 2.713414e-01 (4 -> 11) > Excitation energies: 28 5.342699e-01 1.453834e+01 1.722073e-01 (4 -> 12) > Excitation energies: 29 5.454668e-01 1.484303e+01 1.374901e-01 (4 -> 11) > Excitation energies: 30 5.499457e-01 1.496490e+01 6.982690e-02 (4 -> 12) > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) > Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) > Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) > Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) > Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) > Excitation energies: 41 8.952701e-01 2.436173e+01 9.404719e-01 (1 -> 12) > Excitation energies: 42 9.143542e-01 2.488104e+01 9.207427e-01 (1 -> 13) > Excitation energies: 43 9.727570e-01 2.647028e+01 9.701378e-01 (0 -> 7) > Excitation energies: 44 1.004038e+00 2.732148e+01 9.923361e-01 (0 -> 8) > Excitation energies: 45 1.005952e+00 2.737355e+01 9.920391e-01 (0 -> 9) > Excitation energies: 46 1.044516e+00 2.842296e+01 9.848584e-01 (0 -> 10) > Excitation energies: 47 1.379500e+00 3.753840e+01 9.849042e-01 (0 -> 11) > Excitation energies: 48 1.427692e+00 3.884980e+01 9.781607e-01 (0 -> 12) > Excitation energies: 49 1.445881e+00 3.934474e+01 9.768791e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 > Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 > Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 > Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 > Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 > Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 > Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 > Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 > Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 > Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 > Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 > Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 > Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 > Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 > Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 > Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 > Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 > Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 > Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 > Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 > Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 > Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 > Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 > Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 > Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 > Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 > Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 > Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 > Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 > Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 > Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 > Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 > Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 > Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 > Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 > Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 > Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 > Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 > Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 > Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 > Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 > Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 > Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 > Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 > Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 > Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 > Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 > Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 > Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 > Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 > Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 > Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 > Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 > Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 > Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 > Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 > Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 > Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 > Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 > Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 > Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 > Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 > Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 > Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 > Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 > Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 > Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 > Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 > Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 > Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 > Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 > Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 > Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 > Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 > Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 > Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 > Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 > Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 > Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 > Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 > Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 > Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 > Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 > Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 > Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 > Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 > Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 > Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 > Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 > Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 > Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 > Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 > Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 > Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 > Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 > Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 > Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 > Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 > Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 > Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 > Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 > Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 > Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 > Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 > Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 > Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 > Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 > Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 > Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 > Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 > Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 > Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 > Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 > Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 > Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 > Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 > Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 > Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 > Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 > Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 > Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 > Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 > Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 > Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 > Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 > Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 > Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 > Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Transition Rate: 0.600000 > Transition Rate: 0.400000 ------------------------------------------------ ---------- Test of PM3/PDDG/RPMD ------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 < Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 < Energy of MO: 4 occ -5.002636e-01 -1.361297e+01 < Energy of MO: 5 occ -4.383585e-01 -1.192844e+01 < Energy of MO: 6 occ -4.311909e-01 -1.173340e+01 < Energy of MO: 7 unocc 1.409515e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510588e-01 4.110553e+00 < Energy of MO: 9 unocc 1.612480e-01 4.387815e+00 < Energy of MO: 10 unocc 1.661442e-01 4.521050e+00 < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 < Energy of MO: 3 occ -5.620132e-01 -1.529328e+01 < Energy of MO: 4 occ -4.991836e-01 -1.358358e+01 < Energy of MO: 5 occ -4.385480e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313831e-01 -1.173863e+01 < Energy of MO: 7 unocc 1.408110e-01 3.831693e+00 < Energy of MO: 8 unocc 1.506251e-01 4.098751e+00 < Energy of MO: 9 unocc 1.612541e-01 4.387981e+00 < Energy of MO: 10 unocc 1.663367e-01 4.526289e+00 < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 < Energy of MO: 3 occ -5.618485e-01 -1.528880e+01 < Energy of MO: 4 occ -4.991806e-01 -1.358350e+01 < Energy of MO: 5 occ -4.386827e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317529e-01 -1.174869e+01 < Energy of MO: 7 unocc 1.405738e-01 3.825238e+00 < Energy of MO: 8 unocc 1.508256e-01 4.104206e+00 < Energy of MO: 9 unocc 1.615387e-01 4.395726e+00 < Energy of MO: 10 unocc 1.660657e-01 4.518915e+00 < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 > (inc. core rep.) 1.136568e+01 3.092784e+02 > Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 < Energy of MO: 3 occ -5.620142e-01 -1.529331e+01 < Energy of MO: 4 occ -4.991843e-01 -1.358361e+01 < Energy of MO: 5 occ -4.385479e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313845e-01 -1.173866e+01 < Energy of MO: 7 unocc 1.408111e-01 3.831696e+00 < Energy of MO: 8 unocc 1.506263e-01 4.098784e+00 < Energy of MO: 9 unocc 1.612557e-01 4.388026e+00 < Energy of MO: 10 unocc 1.663368e-01 4.526292e+00 < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 < Energy of MO: 3 occ -5.618495e-01 -1.528883e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 < Energy of MO: 5 occ -4.386826e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317542e-01 -1.174872e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 < Energy of MO: 8 unocc 1.508268e-01 4.104240e+00 < Energy of MO: 9 unocc 1.615402e-01 4.395767e+00 < Energy of MO: 10 unocc 1.660660e-01 4.518922e+00 < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 6.207914e-03 1.689273e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > (inc. core rep.) 1.135451e+01 3.089745e+02 > Total 1.136079e+01 3.091453e+02 > Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 < Energy of MO: 3 occ -5.620172e-01 -1.529339e+01 < Energy of MO: 4 occ -4.991866e-01 -1.358367e+01 < Energy of MO: 5 occ -4.385477e-01 -1.193358e+01 < Energy of MO: 6 occ -4.313887e-01 -1.173878e+01 < Energy of MO: 7 unocc 1.408115e-01 3.831706e+00 < Energy of MO: 8 unocc 1.506300e-01 4.098884e+00 < Energy of MO: 9 unocc 1.612606e-01 4.388159e+00 < Energy of MO: 10 unocc 1.663372e-01 4.526301e+00 < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 < Energy of MO: 3 occ -5.618525e-01 -1.528891e+01 < Energy of MO: 4 occ -4.991835e-01 -1.358358e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 < Energy of MO: 7 unocc 1.405741e-01 3.825246e+00 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.660668e-01 4.518943e+00 < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.480620e-02 6.750165e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > (inc. core rep.) 1.132100e+01 3.080626e+02 > Total 1.134588e+01 3.087395e+02 > Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 5.571889e-02 1.516200e+00 > Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > (inc. core rep.) 1.126516e+01 3.065431e+02 > Total 1.132095e+01 3.080612e+02 > Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 9.882065e-02 2.689068e+00 > Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) 1.118703e+01 3.044170e+02 > Total 1.128592e+01 3.071079e+02 > Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 1.539387e-01 4.188917e+00 > Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) 1.108666e+01 3.016858e+02 > Total 1.124067e+01 3.058767e+02 > Error 1.250792e-01 3.403605e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 < Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 < Energy of MO: 4 occ -5.002636e-01 -1.361297e+01 < Energy of MO: 5 occ -4.383585e-01 -1.192844e+01 < Energy of MO: 6 occ -4.311909e-01 -1.173340e+01 < Energy of MO: 7 unocc 1.409515e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510588e-01 4.110553e+00 < Energy of MO: 9 unocc 1.612480e-01 4.387815e+00 < Energy of MO: 10 unocc 1.661442e-01 4.521050e+00 < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 < Energy of MO: 3 occ -5.620132e-01 -1.529328e+01 < Energy of MO: 4 occ -4.991836e-01 -1.358358e+01 < Energy of MO: 5 occ -4.385480e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313831e-01 -1.173863e+01 < Energy of MO: 7 unocc 1.408110e-01 3.831693e+00 < Energy of MO: 8 unocc 1.506251e-01 4.098751e+00 < Energy of MO: 9 unocc 1.612541e-01 4.387981e+00 < Energy of MO: 10 unocc 1.663367e-01 4.526289e+00 < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 < Energy of MO: 3 occ -5.618485e-01 -1.528880e+01 < Energy of MO: 4 occ -4.991806e-01 -1.358350e+01 < Energy of MO: 5 occ -4.386827e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317529e-01 -1.174869e+01 < Energy of MO: 7 unocc 1.405738e-01 3.825238e+00 < Energy of MO: 8 unocc 1.508256e-01 4.104206e+00 < Energy of MO: 9 unocc 1.615387e-01 4.395726e+00 < Energy of MO: 10 unocc 1.660657e-01 4.518915e+00 < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 > (inc. core rep.) 1.136568e+01 3.092784e+02 > Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 < Energy of MO: 3 occ -5.620142e-01 -1.529331e+01 < Energy of MO: 4 occ -4.991843e-01 -1.358361e+01 < Energy of MO: 5 occ -4.385479e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313845e-01 -1.173866e+01 < Energy of MO: 7 unocc 1.408111e-01 3.831696e+00 < Energy of MO: 8 unocc 1.506263e-01 4.098784e+00 < Energy of MO: 9 unocc 1.612557e-01 4.388026e+00 < Energy of MO: 10 unocc 1.663368e-01 4.526292e+00 < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 < Energy of MO: 3 occ -5.618495e-01 -1.528883e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 < Energy of MO: 5 occ -4.386826e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317542e-01 -1.174872e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 < Energy of MO: 8 unocc 1.508268e-01 4.104240e+00 < Energy of MO: 9 unocc 1.615402e-01 4.395767e+00 < Energy of MO: 10 unocc 1.660660e-01 4.518922e+00 < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 6.207914e-03 1.689273e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > (inc. core rep.) 1.135451e+01 3.089745e+02 > Total 1.136079e+01 3.091453e+02 > Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 < Energy of MO: 3 occ -5.620172e-01 -1.529339e+01 < Energy of MO: 4 occ -4.991866e-01 -1.358367e+01 < Energy of MO: 5 occ -4.385477e-01 -1.193358e+01 < Energy of MO: 6 occ -4.313887e-01 -1.173878e+01 < Energy of MO: 7 unocc 1.408115e-01 3.831706e+00 < Energy of MO: 8 unocc 1.506300e-01 4.098884e+00 < Energy of MO: 9 unocc 1.612606e-01 4.388159e+00 < Energy of MO: 10 unocc 1.663372e-01 4.526301e+00 < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 < Energy of MO: 3 occ -5.618525e-01 -1.528891e+01 < Energy of MO: 4 occ -4.991835e-01 -1.358358e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 < Energy of MO: 7 unocc 1.405741e-01 3.825246e+00 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.660668e-01 4.518943e+00 < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.480620e-02 6.750165e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > (inc. core rep.) 1.132100e+01 3.080626e+02 > Total 1.134588e+01 3.087395e+02 > Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 5.571889e-02 1.516200e+00 > Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > (inc. core rep.) 1.126516e+01 3.065431e+02 > Total 1.132095e+01 3.080612e+02 > Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 9.882065e-02 2.689068e+00 > Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) 1.118703e+01 3.044170e+02 > Total 1.128592e+01 3.071079e+02 > Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 1.539387e-01 4.188917e+00 > Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) 1.108666e+01 3.016858e+02 > Total 1.124067e+01 3.058767e+02 > Error 1.250792e-01 3.403605e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 < Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 < Energy of MO: 4 occ -5.002636e-01 -1.361297e+01 < Energy of MO: 5 occ -4.383585e-01 -1.192844e+01 < Energy of MO: 6 occ -4.311909e-01 -1.173340e+01 < Energy of MO: 7 unocc 1.409515e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510588e-01 4.110553e+00 < Energy of MO: 9 unocc 1.612480e-01 4.387815e+00 < Energy of MO: 10 unocc 1.661442e-01 4.521050e+00 < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 < Energy of MO: 3 occ -5.620132e-01 -1.529328e+01 < Energy of MO: 4 occ -4.991836e-01 -1.358358e+01 < Energy of MO: 5 occ -4.385480e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313831e-01 -1.173863e+01 < Energy of MO: 7 unocc 1.408110e-01 3.831693e+00 < Energy of MO: 8 unocc 1.506251e-01 4.098751e+00 < Energy of MO: 9 unocc 1.612541e-01 4.387981e+00 < Energy of MO: 10 unocc 1.663367e-01 4.526289e+00 < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 < Energy of MO: 3 occ -5.618485e-01 -1.528880e+01 < Energy of MO: 4 occ -4.991806e-01 -1.358350e+01 < Energy of MO: 5 occ -4.386827e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317529e-01 -1.174869e+01 < Energy of MO: 7 unocc 1.405738e-01 3.825238e+00 < Energy of MO: 8 unocc 1.508256e-01 4.104206e+00 < Energy of MO: 9 unocc 1.615387e-01 4.395726e+00 < Energy of MO: 10 unocc 1.660657e-01 4.518915e+00 < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 > (inc. core rep.) 1.136568e+01 3.092784e+02 > Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 < Energy of MO: 3 occ -5.620142e-01 -1.529331e+01 < Energy of MO: 4 occ -4.991843e-01 -1.358361e+01 < Energy of MO: 5 occ -4.385479e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313845e-01 -1.173866e+01 < Energy of MO: 7 unocc 1.408111e-01 3.831696e+00 < Energy of MO: 8 unocc 1.506263e-01 4.098784e+00 < Energy of MO: 9 unocc 1.612557e-01 4.388026e+00 < Energy of MO: 10 unocc 1.663368e-01 4.526292e+00 < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 < Energy of MO: 3 occ -5.618495e-01 -1.528883e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 < Energy of MO: 5 occ -4.386826e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317542e-01 -1.174872e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 < Energy of MO: 8 unocc 1.508268e-01 4.104240e+00 < Energy of MO: 9 unocc 1.615402e-01 4.395767e+00 < Energy of MO: 10 unocc 1.660660e-01 4.518922e+00 < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 6.207914e-03 1.689273e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > (inc. core rep.) 1.135451e+01 3.089745e+02 > Total 1.136079e+01 3.091453e+02 > Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 < Energy of MO: 3 occ -5.620172e-01 -1.529339e+01 < Energy of MO: 4 occ -4.991866e-01 -1.358367e+01 < Energy of MO: 5 occ -4.385477e-01 -1.193358e+01 < Energy of MO: 6 occ -4.313887e-01 -1.173878e+01 < Energy of MO: 7 unocc 1.408115e-01 3.831706e+00 < Energy of MO: 8 unocc 1.506300e-01 4.098884e+00 < Energy of MO: 9 unocc 1.612606e-01 4.388159e+00 < Energy of MO: 10 unocc 1.663372e-01 4.526301e+00 < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 < Energy of MO: 3 occ -5.618525e-01 -1.528891e+01 < Energy of MO: 4 occ -4.991835e-01 -1.358358e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 < Energy of MO: 7 unocc 1.405741e-01 3.825246e+00 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.660668e-01 4.518943e+00 < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.480620e-02 6.750165e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > (inc. core rep.) 1.132100e+01 3.080626e+02 > Total 1.134588e+01 3.087395e+02 > Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 5.571889e-02 1.516200e+00 > Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > (inc. core rep.) 1.126516e+01 3.065431e+02 > Total 1.132095e+01 3.080612e+02 > Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 9.882065e-02 2.689068e+00 > Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) 1.118703e+01 3.044170e+02 > Total 1.128592e+01 3.071079e+02 > Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 1.539387e-01 4.188917e+00 > Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) 1.108666e+01 3.016858e+02 > Total 1.124067e+01 3.058767e+02 > Error 1.250792e-01 3.403605e+00 --------------------------------------------------- --------- Test of PM3/PDDG/CIS/RPMD --------- --------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) > Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) > Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) > Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 > Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 > Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 > Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 > Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 > Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 > Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 > Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 < Energy of MO: 3 occ -5.634436e-01 -1.533220e+01 < Energy of MO: 4 occ -5.009805e-01 -1.363248e+01 < Energy of MO: 5 occ -4.362453e-01 -1.187093e+01 < Energy of MO: 6 occ -4.318324e-01 -1.175085e+01 < Energy of MO: 7 unocc 1.407371e-01 3.829682e+00 < Energy of MO: 8 unocc 1.507078e-01 4.101001e+00 < Energy of MO: 9 unocc 1.615033e-01 4.394762e+00 < Energy of MO: 10 unocc 1.651288e-01 4.493418e+00 < Energy of MO: 11 unocc 1.794502e-01 4.883127e+00 < Energy of MO: 12 unocc 1.913588e-01 5.207179e+00 < Energy of MO: 13 unocc 1.954314e-01 5.318003e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185813e+01 5.947949e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9) < Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7) < Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7) < Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8) > Excitation energies: 1 -5.252355e-02 -1.429250e+00 7.698387e-03 (6 -> 7) > Excitation energies: 2 -3.467460e-02 -9.435514e-01 1.977389e-02 (6 -> 7) > Excitation energies: 3 -1.921247e-02 -5.228022e-01 2.379499e-02 (6 -> 8) > Excitation energies: 4 2.561978e-02 6.971553e-01 9.784488e-01 (6 -> 7) < Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 < Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02 < Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01 < Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01 < Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01 > Total dipole moment: 0 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 > Total dipole moment: 1 6.766265e+00 -1.320932e-01 -4.104931e-02 6.767679e+00 1.719813e+01 -3.357475e-01 -1.043370e-01 1.720173e+01 > Total dipole moment: 2 6.766674e+00 -1.320960e-01 -4.104574e-02 6.768088e+00 1.719917e+01 -3.357546e-01 -1.043279e-01 1.720277e+01 > Total dipole moment: 3 6.766905e+00 -1.321081e-01 -4.105331e-02 6.768319e+00 1.719976e+01 -3.357855e-01 -1.043471e-01 1.720335e+01 > Total dipole moment: 4 7.894834e+00 -1.390138e-01 -3.044360e-02 7.896116e+00 2.006667e+01 -3.533380e-01 -7.737994e-02 2.006993e+01 < Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 < Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01 < Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01 < Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01 < Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01 > Electronic dipole moment: 0 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 > Electronic dipole moment: 1 6.812884e+00 -1.234737e-01 -1.971004e-03 6.814003e+00 1.731663e+01 -3.138390e-01 -5.009792e-03 1.731947e+01 > Electronic dipole moment: 2 6.813293e+00 -1.234765e-01 -1.967432e-03 6.814412e+00 1.731767e+01 -3.138461e-01 -5.000714e-03 1.732051e+01 > Electronic dipole moment: 3 6.813524e+00 -1.234887e-01 -1.975001e-03 6.814643e+00 1.731825e+01 -3.138770e-01 -5.019953e-03 1.732110e+01 > Electronic dipole moment: 4 7.941452e+00 -1.303944e-01 8.634707e-03 7.942528e+00 2.018516e+01 -3.314296e-01 2.194724e-02 2.018790e+01 < Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00 < Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00 < Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00 < Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 > Transition dipole moment: 0 -> 1 -8.541600e-03 7.638423e-05 -7.366301e-05 8.542259e-03 -2.171059e-02 1.941494e-04 -1.872327e-04 2.171226e-02 > Transition dipole moment: 0 -> 2 -2.188458e-02 1.524671e-05 -7.264466e-04 2.189663e-02 -5.562505e-02 3.875328e-05 -1.846443e-03 5.565570e-02 > Transition dipole moment: 0 -> 3 -6.613418e-03 -5.485170e-04 -3.415099e-03 7.463315e-03 -1.680964e-02 -1.394191e-03 -8.680316e-03 1.896986e-02 > Transition dipole moment: 0 -> 4 -1.085762e+00 1.018631e-02 -1.191672e-02 1.085875e+00 -2.759732e+00 2.589102e-02 -3.028928e-02 2.760020e+00 < Energy of MO: 0 occ -1.296123e+00 -3.526958e+01 < Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 < Energy of MO: 2 occ -5.675668e-01 -1.544440e+01 < Energy of MO: 3 occ -5.620088e-01 -1.529316e+01 < Energy of MO: 4 occ -5.007309e-01 -1.362569e+01 < Energy of MO: 5 occ -4.374538e-01 -1.190382e+01 < Energy of MO: 6 occ -4.308117e-01 -1.172308e+01 < Energy of MO: 7 unocc 1.406779e-01 3.828071e+00 < Energy of MO: 8 unocc 1.507372e-01 4.101802e+00 < Energy of MO: 9 unocc 1.605369e-01 4.368465e+00 < Energy of MO: 10 unocc 1.654864e-01 4.503151e+00 < Energy of MO: 11 unocc 1.799541e-01 4.896840e+00 < Energy of MO: 12 unocc 1.897700e-01 5.163945e+00 < Energy of MO: 13 unocc 1.964071e-01 5.344552e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229884e+01 -3.346710e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184416e+01 5.944145e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9) < Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7) < Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7) < Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8) > Excitation energies: 1 -5.251883e-02 -1.429122e+00 6.008538e-04 (6 -> 7) > Excitation energies: 2 -3.273039e-02 -8.906462e-01 2.340930e-02 (6 -> 7) > Excitation energies: 3 -2.073079e-02 -5.641180e-01 1.492455e-02 (6 -> 8) > Excitation energies: 4 2.562642e-02 6.973360e-01 9.782117e-01 (6 -> 7) < Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 < Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02 < Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02 < Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02 < Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01 > Total dipole moment: 0 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 1 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 2 6.823587e+00 -1.650240e-01 -2.397304e-02 6.825624e+00 1.734383e+01 -4.194492e-01 -6.093339e-02 1.734901e+01 > Total dipole moment: 3 6.823553e+00 -1.650250e-01 -2.397646e-02 6.825590e+00 1.734374e+01 -4.194517e-01 -6.094209e-02 1.734892e+01 > Total dipole moment: 4 7.947564e+00 -1.849586e-01 -2.290962e-02 7.949749e+00 2.020070e+01 -4.701181e-01 -5.823045e-02 2.020625e+01 < Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 < Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02 < Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02 < Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02 < Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01 > Electronic dipole moment: 0 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 1 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 2 6.827039e+00 -1.560442e-01 -1.770479e-02 6.828845e+00 1.735261e+01 -3.966250e-01 -4.500110e-02 1.735720e+01 > Electronic dipole moment: 3 6.827005e+00 -1.560452e-01 -1.770821e-02 6.828811e+00 1.735252e+01 -3.966275e-01 -4.500980e-02 1.735711e+01 > Electronic dipole moment: 4 7.951016e+00 -1.759789e-01 -1.664137e-02 7.952981e+00 2.020947e+01 -4.472939e-01 -4.229815e-02 2.021447e+01 < Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00 < Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00 < Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00 < Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 > Transition dipole moment: 0 -> 1 -6.666213e-04 1.666259e-05 2.316687e-06 6.668335e-04 -1.694383e-03 4.235209e-05 5.888432e-06 1.694922e-03 > Transition dipole moment: 0 -> 2 -2.557487e-02 -1.489076e-04 -1.758343e-04 2.557590e-02 -6.500484e-02 -3.784855e-04 -4.469264e-04 6.500748e-02 > Transition dipole moment: 0 -> 3 -1.181602e-02 -1.117850e-03 -2.556316e-03 1.214095e-02 -3.003333e-02 -2.841291e-03 -6.497508e-03 3.085922e-02 > Transition dipole moment: 0 -> 4 -1.086564e+00 2.942344e-02 -5.258468e-04 1.086963e+00 -2.761772e+00 7.478694e-02 -1.336569e-03 2.762784e+00 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) 1.120810e+01 3.049903e+02 > Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 1 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 2 6.773023e+00 -1.779035e-01 -2.305752e-02 6.775398e+00 1.721531e+01 -4.521856e-01 -5.860638e-02 1.722135e+01 > Total dipole moment: 3 6.772880e+00 -1.779172e-01 -2.307069e-02 6.775256e+00 1.721495e+01 -4.522206e-01 -5.863987e-02 1.722099e+01 > Total dipole moment: 4 7.879320e+00 -1.935074e-01 -2.134842e-02 7.881725e+00 2.002724e+01 -4.918467e-01 -5.426228e-02 2.003335e+01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 > Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 > Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 > Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 > Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 < Energy of MO: 3 occ -5.634427e-01 -1.533218e+01 < Energy of MO: 4 occ -5.009822e-01 -1.363253e+01 < Energy of MO: 5 occ -4.362440e-01 -1.187090e+01 < Energy of MO: 6 occ -4.318313e-01 -1.175082e+01 < Energy of MO: 7 unocc 1.407368e-01 3.829674e+00 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 < Energy of MO: 11 unocc 1.794511e-01 4.883151e+00 < Energy of MO: 12 unocc 1.913585e-01 5.207171e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185811e+01 5.947942e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -4.681263e-02 -8.634961e-03 -3.907966e-02 6.158899e-02 -1.189859e-01 -2.194789e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9) < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) < Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8) > Excitation energies: 1 -5.250506e-02 -1.428747e+00 7.701431e-03 (6 -> 7) > Excitation energies: 2 -3.459985e-02 -9.415173e-01 1.985201e-02 (6 -> 7) > Excitation energies: 3 -1.925824e-02 -5.240477e-01 2.402118e-02 (6 -> 8) > Excitation energies: 4 2.558323e-02 6.961606e-01 9.784715e-01 (6 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 > Total dipole moment: 1 6.768412e+00 -1.321549e-01 -4.102228e-02 6.769826e+00 1.720359e+01 -3.359042e-01 -1.042683e-01 1.720718e+01 > Total dipole moment: 2 6.768825e+00 -1.321577e-01 -4.101867e-02 6.770239e+00 1.720464e+01 -3.359114e-01 -1.042591e-01 1.720823e+01 > Total dipole moment: 3 6.769064e+00 -1.321701e-01 -4.102634e-02 6.770479e+00 1.720525e+01 -3.359430e-01 -1.042786e-01 1.720884e+01 > Total dipole moment: 4 7.898016e+00 -1.391079e-01 -3.040067e-02 7.899300e+00 2.007476e+01 -3.535770e-01 -7.727080e-02 2.007802e+01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 > Electronic dipole moment: 1 6.815224e+00 -1.235199e-01 -1.942624e-03 6.816344e+00 1.732258e+01 -3.139563e-01 -4.937660e-03 1.732542e+01 > Electronic dipole moment: 2 6.815637e+00 -1.235227e-01 -1.939014e-03 6.816757e+00 1.732363e+01 -3.139635e-01 -4.928482e-03 1.732647e+01 > Electronic dipole moment: 3 6.815877e+00 -1.235351e-01 -1.946683e-03 6.816997e+00 1.732423e+01 -3.139951e-01 -4.947976e-03 1.732708e+01 > Electronic dipole moment: 4 7.944829e+00 -1.304729e-01 8.678992e-03 7.945905e+00 2.019374e+01 -3.316291e-01 2.205980e-02 2.019648e+01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -8.540330e-03 7.646370e-05 -7.362924e-05 8.540990e-03 -2.170736e-02 1.943514e-04 -1.871469e-04 2.170904e-02 > Transition dipole moment: 0 -> 2 -2.195923e-02 1.616149e-05 -7.266068e-04 2.197125e-02 -5.581481e-02 4.107843e-05 -1.846851e-03 5.584537e-02 > Transition dipole moment: 0 -> 3 -6.622376e-03 -5.521940e-04 -3.442063e-03 7.483888e-03 -1.683240e-02 -1.403537e-03 -8.748854e-03 1.902215e-02 > Transition dipole moment: 0 -> 4 -1.085196e+00 1.018974e-02 -1.190960e-02 1.085309e+00 -2.758294e+00 2.589974e-02 -3.027120e-02 2.758581e+00 < Energy of MO: 0 occ -1.296121e+00 -3.526954e+01 < Energy of MO: 1 occ -8.481346e-01 -2.307910e+01 < Energy of MO: 2 occ -5.675656e-01 -1.544437e+01 < Energy of MO: 3 occ -5.620083e-01 -1.529315e+01 < Energy of MO: 4 occ -5.007327e-01 -1.362574e+01 < Energy of MO: 5 occ -4.374523e-01 -1.190378e+01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 < Energy of MO: 8 unocc 1.507374e-01 4.101806e+00 < Energy of MO: 9 unocc 1.605364e-01 4.368452e+00 < Energy of MO: 10 unocc 1.654854e-01 4.503124e+00 < Energy of MO: 11 unocc 1.799546e-01 4.896853e+00 < Energy of MO: 12 unocc 1.897702e-01 5.163951e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) < Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8) > Excitation energies: 1 -5.250021e-02 -1.428615e+00 6.003717e-04 (6 -> 7) > Excitation energies: 2 -3.265690e-02 -8.886465e-01 2.347456e-02 (6 -> 7) > Excitation energies: 3 -2.077589e-02 -5.653452e-01 1.498655e-02 (6 -> 8) > Excitation energies: 4 2.559017e-02 6.963494e-01 9.782351e-01 (6 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 1 6.825072e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734761e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 2 6.825754e+00 -1.651325e-01 -2.399459e-02 6.827793e+00 1.734934e+01 -4.197252e-01 -6.098817e-02 1.735452e+01 > Total dipole moment: 3 6.825726e+00 -1.651337e-01 -2.399810e-02 6.827766e+00 1.734927e+01 -4.197281e-01 -6.099709e-02 1.735445e+01 > Total dipole moment: 4 7.950800e+00 -1.851275e-01 -2.294211e-02 7.952988e+00 2.020892e+01 -4.705472e-01 -5.831305e-02 2.021448e+01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 1 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 2 6.829398e+00 -1.561298e-01 -1.772693e-02 6.831205e+00 1.735860e+01 -3.968426e-01 -4.505736e-02 1.736320e+01 > Electronic dipole moment: 3 6.829371e+00 -1.561310e-01 -1.773043e-02 6.831178e+00 1.735853e+01 -3.968455e-01 -4.506628e-02 1.736313e+01 > Electronic dipole moment: 4 7.954444e+00 -1.761248e-01 -1.667445e-02 7.956411e+00 2.021818e+01 -4.476646e-01 -4.238224e-02 2.022318e+01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -6.657263e-04 1.664622e-05 2.317995e-06 6.659385e-04 -1.692108e-03 4.231047e-05 5.891756e-06 1.692647e-03 > Transition dipole moment: 0 -> 2 -2.563269e-02 -1.485021e-04 -1.749088e-04 2.563372e-02 -6.515181e-02 -3.774547e-04 -4.445740e-04 6.515442e-02 > Transition dipole moment: 0 -> 3 -1.179183e-02 -1.114691e-03 -2.588714e-03 1.212399e-02 -2.997184e-02 -2.833262e-03 -6.579857e-03 3.081612e-02 > Transition dipole moment: 0 -> 4 -1.086000e+00 2.941248e-02 -5.111031e-04 1.086398e+00 -2.760337e+00 7.475907e-02 -1.299095e-03 2.761349e+00 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 6.207903e-03 1.689270e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 > Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 1 6.778192e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 2 6.779578e+00 -1.781555e-01 -2.312190e-02 6.781958e+00 1.723197e+01 -4.528261e-01 -5.877003e-02 1.723802e+01 > Total dipole moment: 3 6.779459e+00 -1.781702e-01 -2.313564e-02 6.781840e+00 1.723167e+01 -4.528637e-01 -5.880495e-02 1.723772e+01 > Total dipole moment: 4 7.889106e+00 -1.938882e-01 -2.143549e-02 7.891517e+00 2.005211e+01 -4.928147e-01 -5.448360e-02 2.005824e+01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 > Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 > Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 > Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 > Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 > Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -4.739420e-02 -8.681539e-03 -3.908374e-02 6.204126e-02 -1.204641e-01 -2.206628e-02 -9.934098e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 -5.245039e-02 -1.427259e+00 7.704745e-03 (6 -> 7) > Excitation energies: 2 -3.437437e-02 -9.353816e-01 2.006459e-02 (6 -> 7) > Excitation energies: 3 -1.939609e-02 -5.277986e-01 2.469798e-02 (6 -> 8) > Excitation energies: 4 2.547312e-02 6.931645e-01 9.785399e-01 (6 -> 7) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 > Total dipole moment: 1 6.774853e+00 -1.323449e-01 -4.093682e-02 6.776269e+00 1.721996e+01 -3.363872e-01 -1.040511e-01 1.722356e+01 > Total dipole moment: 2 6.775277e+00 -1.323478e-01 -4.093310e-02 6.776693e+00 1.722104e+01 -3.363947e-01 -1.040416e-01 1.722464e+01 > Total dipole moment: 3 6.775546e+00 -1.323610e-01 -4.094106e-02 6.776962e+00 1.722172e+01 -3.364283e-01 -1.040618e-01 1.722532e+01 > Total dipole moment: 4 7.907574e+00 -1.393849e-01 -3.027213e-02 7.908861e+00 2.009905e+01 -3.542811e-01 -7.694410e-02 2.010232e+01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 > Electronic dipole moment: 1 6.822247e+00 -1.236633e-01 -1.853083e-03 6.823368e+00 1.734043e+01 -3.143209e-01 -4.710069e-03 1.734328e+01 > Electronic dipole moment: 2 6.822671e+00 -1.236663e-01 -1.849363e-03 6.823792e+00 1.734150e+01 -3.143284e-01 -4.700614e-03 1.734435e+01 > Electronic dipole moment: 3 6.822940e+00 -1.236795e-01 -1.857321e-03 6.824061e+00 1.734219e+01 -3.143620e-01 -4.720840e-03 1.734504e+01 > Electronic dipole moment: 4 7.954968e+00 -1.307033e-01 8.811609e-03 7.956047e+00 2.021952e+01 -3.322148e-01 2.239688e-02 2.022226e+01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -8.529928e-03 7.659306e-05 -7.342499e-05 8.530588e-03 -2.168092e-02 1.946802e-04 -1.866277e-04 2.168260e-02 > Transition dipole moment: 0 -> 2 -2.215840e-02 1.914991e-05 -7.258119e-04 2.217029e-02 -5.632105e-02 4.867422e-05 -1.844830e-03 5.635128e-02 > Transition dipole moment: 0 -> 3 -6.664261e-03 -5.621360e-04 -3.522261e-03 7.558750e-03 -1.693887e-02 -1.428808e-03 -8.952697e-03 1.921243e-02 > Transition dipole moment: 0 -> 4 -1.083482e+00 1.019414e-02 -1.188628e-02 1.083595e+00 -2.753937e+00 2.591093e-02 -3.021191e-02 2.754225e+00 < Energy of MO: 0 occ -1.296117e+00 -3.526942e+01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) > Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) > Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) > Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 > Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 > Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 > Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 > Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 > Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 > Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 > Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) 1.116364e+01 3.037806e+02 > Total 1.118852e+01 3.044575e+02 > Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) > Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) > Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) > Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 > Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 > Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 > Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 > Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 > Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 > Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 > Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328870e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -4.836396e-02 -8.759265e-03 -3.909064e-02 6.280028e-02 -1.229290e-01 -2.226384e-02 -9.935851e-02 1.596224e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 -5.235941e-02 -1.424783e+00 7.710986e-03 (6 -> 7) > Excitation energies: 2 -3.399526e-02 -9.250654e-01 2.041561e-02 (6 -> 7) > Excitation energies: 3 -1.962548e-02 -5.340408e-01 2.581472e-02 (6 -> 8) > Excitation energies: 4 2.528965e-02 6.881720e-01 9.786533e-01 (6 -> 7) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 > Total dipole moment: 1 6.785585e+00 -1.326592e-01 -4.078181e-02 6.787005e+00 1.724724e+01 -3.371862e-01 -1.036570e-01 1.725085e+01 > Total dipole moment: 2 6.786028e+00 -1.326623e-01 -4.077790e-02 6.787447e+00 1.724837e+01 -3.371941e-01 -1.036471e-01 1.725197e+01 > Total dipole moment: 3 6.786347e+00 -1.326769e-01 -4.078634e-02 6.787766e+00 1.724918e+01 -3.372312e-01 -1.036686e-01 1.725278e+01 > Total dipole moment: 4 7.923491e+00 -1.398412e-01 -3.004295e-02 7.924782e+00 2.013951e+01 -3.554410e-01 -7.636157e-02 2.014279e+01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 > Electronic dipole moment: 1 6.833949e+00 -1.239000e-01 -1.691168e-03 6.835073e+00 1.737017e+01 -3.149224e-01 -4.298522e-03 1.737303e+01 > Electronic dipole moment: 2 6.834392e+00 -1.239031e-01 -1.687263e-03 6.835515e+00 1.737130e+01 -3.149302e-01 -4.288596e-03 1.737415e+01 > Electronic dipole moment: 3 6.834711e+00 -1.239177e-01 -1.695700e-03 6.835834e+00 1.737211e+01 -3.149673e-01 -4.310041e-03 1.737496e+01 > Electronic dipole moment: 4 7.971855e+00 -1.310820e-01 9.047689e-03 7.972937e+00 2.026244e+01 -3.331772e-01 2.299694e-02 2.026519e+01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -8.513031e-03 7.679841e-05 -7.311299e-05 8.513692e-03 -2.163797e-02 1.952021e-04 -1.858347e-04 2.163965e-02 > Transition dipole moment: 0 -> 2 -2.248418e-02 2.407886e-05 -7.244919e-04 2.249587e-02 -5.714911e-02 6.120237e-05 -1.841475e-03 5.717880e-02 > Transition dipole moment: 0 -> 3 -6.734085e-03 -5.780941e-04 -3.652408e-03 7.682590e-03 -1.711634e-02 -1.469369e-03 -9.283498e-03 1.952720e-02 > Transition dipole moment: 0 -> 4 -1.080583e+00 1.020000e-02 -1.184993e-02 1.080696e+00 -2.746568e+00 2.592581e-02 -3.011951e-02 2.746856e+00 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229884e+01 -3.346712e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 > Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 > Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 > Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 > Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 > Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 > Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 5.571880e-02 1.516198e+00 > Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) 1.110808e+01 3.022686e+02 > Total 1.116387e+01 3.037867e+02 > Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 > Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 > Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 > Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 > Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 > Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 > Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 > Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) > Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) > Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) > Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 > Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 > Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 > Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 > Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 > Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 > Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 > Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 > Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 > Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 > Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 > Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) > Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) > Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 > Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 > Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 > Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 > Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 > Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 > Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 > Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 > Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 > Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 > Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) 1.103033e+01 3.001530e+02 > Total 1.112922e+01 3.028440e+02 > Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) > Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 > Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 > Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 > Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 > Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 > Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 > Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 > Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257777e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) > Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) > Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 > Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 > Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 > Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 > Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 > Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 > Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 > Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 > Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 > Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 > Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 > Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 > Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 > Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 > Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 > Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 > Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 > Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 > Beads harmonic 7.016982e-05 1.909433e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 > Error 1.237016e-01 3.366118e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) > Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) > Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) > Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 > Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 > Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 > Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 > Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 > Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 > Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 > Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 < Energy of MO: 3 occ -5.634436e-01 -1.533220e+01 < Energy of MO: 4 occ -5.009805e-01 -1.363248e+01 < Energy of MO: 5 occ -4.362453e-01 -1.187093e+01 < Energy of MO: 6 occ -4.318324e-01 -1.175085e+01 < Energy of MO: 7 unocc 1.407371e-01 3.829682e+00 < Energy of MO: 8 unocc 1.507078e-01 4.101001e+00 < Energy of MO: 9 unocc 1.615033e-01 4.394762e+00 < Energy of MO: 10 unocc 1.651288e-01 4.493418e+00 < Energy of MO: 11 unocc 1.794502e-01 4.883127e+00 < Energy of MO: 12 unocc 1.913588e-01 5.207179e+00 < Energy of MO: 13 unocc 1.954314e-01 5.318003e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185813e+01 5.947949e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9) < Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7) < Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7) < Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8) > Excitation energies: 1 -5.252355e-02 -1.429250e+00 7.698387e-03 (6 -> 7) > Excitation energies: 2 -3.467460e-02 -9.435514e-01 1.977389e-02 (6 -> 7) > Excitation energies: 3 -1.921247e-02 -5.228022e-01 2.379499e-02 (6 -> 8) > Excitation energies: 4 2.561978e-02 6.971553e-01 9.784488e-01 (6 -> 7) < Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 < Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02 < Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01 < Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01 < Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01 > Total dipole moment: 0 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 > Total dipole moment: 1 6.766265e+00 -1.320932e-01 -4.104931e-02 6.767679e+00 1.719813e+01 -3.357475e-01 -1.043370e-01 1.720173e+01 > Total dipole moment: 2 6.766674e+00 -1.320960e-01 -4.104574e-02 6.768088e+00 1.719917e+01 -3.357546e-01 -1.043279e-01 1.720277e+01 > Total dipole moment: 3 6.766905e+00 -1.321081e-01 -4.105331e-02 6.768319e+00 1.719976e+01 -3.357855e-01 -1.043471e-01 1.720335e+01 > Total dipole moment: 4 7.894834e+00 -1.390138e-01 -3.044360e-02 7.896116e+00 2.006667e+01 -3.533380e-01 -7.737994e-02 2.006993e+01 < Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 < Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01 < Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01 < Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01 < Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01 > Electronic dipole moment: 0 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 > Electronic dipole moment: 1 6.812884e+00 -1.234737e-01 -1.971004e-03 6.814003e+00 1.731663e+01 -3.138390e-01 -5.009792e-03 1.731947e+01 > Electronic dipole moment: 2 6.813293e+00 -1.234765e-01 -1.967432e-03 6.814412e+00 1.731767e+01 -3.138461e-01 -5.000714e-03 1.732051e+01 > Electronic dipole moment: 3 6.813524e+00 -1.234887e-01 -1.975001e-03 6.814643e+00 1.731825e+01 -3.138770e-01 -5.019953e-03 1.732110e+01 > Electronic dipole moment: 4 7.941452e+00 -1.303944e-01 8.634707e-03 7.942528e+00 2.018516e+01 -3.314296e-01 2.194724e-02 2.018790e+01 < Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00 < Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00 < Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00 < Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 > Transition dipole moment: 0 -> 1 -8.541600e-03 7.638423e-05 -7.366301e-05 8.542259e-03 -2.171059e-02 1.941494e-04 -1.872327e-04 2.171226e-02 > Transition dipole moment: 0 -> 2 -2.188458e-02 1.524671e-05 -7.264466e-04 2.189663e-02 -5.562505e-02 3.875328e-05 -1.846443e-03 5.565570e-02 > Transition dipole moment: 0 -> 3 -6.613418e-03 -5.485170e-04 -3.415099e-03 7.463315e-03 -1.680964e-02 -1.394191e-03 -8.680316e-03 1.896986e-02 > Transition dipole moment: 0 -> 4 -1.085762e+00 1.018631e-02 -1.191672e-02 1.085875e+00 -2.759732e+00 2.589102e-02 -3.028928e-02 2.760020e+00 < Energy of MO: 0 occ -1.296123e+00 -3.526958e+01 < Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 < Energy of MO: 2 occ -5.675668e-01 -1.544440e+01 < Energy of MO: 3 occ -5.620088e-01 -1.529316e+01 < Energy of MO: 4 occ -5.007309e-01 -1.362569e+01 < Energy of MO: 5 occ -4.374538e-01 -1.190382e+01 < Energy of MO: 6 occ -4.308117e-01 -1.172308e+01 < Energy of MO: 7 unocc 1.406779e-01 3.828071e+00 < Energy of MO: 8 unocc 1.507372e-01 4.101802e+00 < Energy of MO: 9 unocc 1.605369e-01 4.368465e+00 < Energy of MO: 10 unocc 1.654864e-01 4.503151e+00 < Energy of MO: 11 unocc 1.799541e-01 4.896840e+00 < Energy of MO: 12 unocc 1.897700e-01 5.163945e+00 < Energy of MO: 13 unocc 1.964071e-01 5.344552e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229884e+01 -3.346710e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184416e+01 5.944145e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9) < Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7) < Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7) < Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8) > Excitation energies: 1 -5.251883e-02 -1.429122e+00 6.008538e-04 (6 -> 7) > Excitation energies: 2 -3.273039e-02 -8.906462e-01 2.340930e-02 (6 -> 7) > Excitation energies: 3 -2.073079e-02 -5.641180e-01 1.492455e-02 (6 -> 8) > Excitation energies: 4 2.562642e-02 6.973360e-01 9.782117e-01 (6 -> 7) < Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 < Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02 < Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02 < Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02 < Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01 > Total dipole moment: 0 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 1 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 2 6.823587e+00 -1.650240e-01 -2.397304e-02 6.825624e+00 1.734383e+01 -4.194492e-01 -6.093339e-02 1.734901e+01 > Total dipole moment: 3 6.823553e+00 -1.650250e-01 -2.397646e-02 6.825590e+00 1.734374e+01 -4.194517e-01 -6.094209e-02 1.734892e+01 > Total dipole moment: 4 7.947564e+00 -1.849586e-01 -2.290962e-02 7.949749e+00 2.020070e+01 -4.701181e-01 -5.823045e-02 2.020625e+01 < Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 < Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02 < Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02 < Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02 < Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01 > Electronic dipole moment: 0 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 1 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 2 6.827039e+00 -1.560442e-01 -1.770479e-02 6.828845e+00 1.735261e+01 -3.966250e-01 -4.500110e-02 1.735720e+01 > Electronic dipole moment: 3 6.827005e+00 -1.560452e-01 -1.770821e-02 6.828811e+00 1.735252e+01 -3.966275e-01 -4.500980e-02 1.735711e+01 > Electronic dipole moment: 4 7.951016e+00 -1.759789e-01 -1.664137e-02 7.952981e+00 2.020947e+01 -4.472939e-01 -4.229815e-02 2.021447e+01 < Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00 < Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00 < Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00 < Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 > Transition dipole moment: 0 -> 1 -6.666213e-04 1.666259e-05 2.316687e-06 6.668335e-04 -1.694383e-03 4.235209e-05 5.888432e-06 1.694922e-03 > Transition dipole moment: 0 -> 2 -2.557487e-02 -1.489076e-04 -1.758343e-04 2.557590e-02 -6.500484e-02 -3.784855e-04 -4.469264e-04 6.500748e-02 > Transition dipole moment: 0 -> 3 -1.181602e-02 -1.117850e-03 -2.556316e-03 1.214095e-02 -3.003333e-02 -2.841291e-03 -6.497508e-03 3.085922e-02 > Transition dipole moment: 0 -> 4 -1.086564e+00 2.942344e-02 -5.258468e-04 1.086963e+00 -2.761772e+00 7.478694e-02 -1.336569e-03 2.762784e+00 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) 1.120810e+01 3.049903e+02 > Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 1 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 2 6.773023e+00 -1.779035e-01 -2.305752e-02 6.775398e+00 1.721531e+01 -4.521856e-01 -5.860638e-02 1.722135e+01 > Total dipole moment: 3 6.772880e+00 -1.779172e-01 -2.307069e-02 6.775256e+00 1.721495e+01 -4.522206e-01 -5.863987e-02 1.722099e+01 > Total dipole moment: 4 7.879320e+00 -1.935074e-01 -2.134842e-02 7.881725e+00 2.002724e+01 -4.918467e-01 -5.426228e-02 2.003335e+01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 > Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 > Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 > Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 > Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 < Energy of MO: 3 occ -5.634427e-01 -1.533218e+01 < Energy of MO: 4 occ -5.009822e-01 -1.363253e+01 < Energy of MO: 5 occ -4.362440e-01 -1.187090e+01 < Energy of MO: 6 occ -4.318313e-01 -1.175082e+01 < Energy of MO: 7 unocc 1.407368e-01 3.829674e+00 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 < Energy of MO: 11 unocc 1.794511e-01 4.883151e+00 < Energy of MO: 12 unocc 1.913585e-01 5.207171e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185811e+01 5.947942e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -4.681263e-02 -8.634961e-03 -3.907966e-02 6.158899e-02 -1.189859e-01 -2.194789e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9) < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) < Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8) > Excitation energies: 1 -5.250506e-02 -1.428747e+00 7.701431e-03 (6 -> 7) > Excitation energies: 2 -3.459985e-02 -9.415173e-01 1.985201e-02 (6 -> 7) > Excitation energies: 3 -1.925824e-02 -5.240477e-01 2.402118e-02 (6 -> 8) > Excitation energies: 4 2.558323e-02 6.961606e-01 9.784715e-01 (6 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 > Total dipole moment: 1 6.768412e+00 -1.321549e-01 -4.102228e-02 6.769826e+00 1.720359e+01 -3.359042e-01 -1.042683e-01 1.720718e+01 > Total dipole moment: 2 6.768825e+00 -1.321577e-01 -4.101867e-02 6.770239e+00 1.720464e+01 -3.359114e-01 -1.042591e-01 1.720823e+01 > Total dipole moment: 3 6.769064e+00 -1.321701e-01 -4.102634e-02 6.770479e+00 1.720525e+01 -3.359430e-01 -1.042786e-01 1.720884e+01 > Total dipole moment: 4 7.898016e+00 -1.391079e-01 -3.040067e-02 7.899300e+00 2.007476e+01 -3.535770e-01 -7.727080e-02 2.007802e+01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 > Electronic dipole moment: 1 6.815224e+00 -1.235199e-01 -1.942624e-03 6.816344e+00 1.732258e+01 -3.139563e-01 -4.937660e-03 1.732542e+01 > Electronic dipole moment: 2 6.815637e+00 -1.235227e-01 -1.939014e-03 6.816757e+00 1.732363e+01 -3.139635e-01 -4.928482e-03 1.732647e+01 > Electronic dipole moment: 3 6.815877e+00 -1.235351e-01 -1.946683e-03 6.816997e+00 1.732423e+01 -3.139951e-01 -4.947976e-03 1.732708e+01 > Electronic dipole moment: 4 7.944829e+00 -1.304729e-01 8.678992e-03 7.945905e+00 2.019374e+01 -3.316291e-01 2.205980e-02 2.019648e+01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -8.540330e-03 7.646370e-05 -7.362924e-05 8.540990e-03 -2.170736e-02 1.943514e-04 -1.871469e-04 2.170904e-02 > Transition dipole moment: 0 -> 2 -2.195923e-02 1.616149e-05 -7.266068e-04 2.197125e-02 -5.581481e-02 4.107843e-05 -1.846851e-03 5.584537e-02 > Transition dipole moment: 0 -> 3 -6.622376e-03 -5.521940e-04 -3.442063e-03 7.483888e-03 -1.683240e-02 -1.403537e-03 -8.748854e-03 1.902215e-02 > Transition dipole moment: 0 -> 4 -1.085196e+00 1.018974e-02 -1.190960e-02 1.085309e+00 -2.758294e+00 2.589974e-02 -3.027120e-02 2.758581e+00 < Energy of MO: 0 occ -1.296121e+00 -3.526954e+01 < Energy of MO: 1 occ -8.481346e-01 -2.307910e+01 < Energy of MO: 2 occ -5.675656e-01 -1.544437e+01 < Energy of MO: 3 occ -5.620083e-01 -1.529315e+01 < Energy of MO: 4 occ -5.007327e-01 -1.362574e+01 < Energy of MO: 5 occ -4.374523e-01 -1.190378e+01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 < Energy of MO: 8 unocc 1.507374e-01 4.101806e+00 < Energy of MO: 9 unocc 1.605364e-01 4.368452e+00 < Energy of MO: 10 unocc 1.654854e-01 4.503124e+00 < Energy of MO: 11 unocc 1.799546e-01 4.896853e+00 < Energy of MO: 12 unocc 1.897702e-01 5.163951e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) < Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8) > Excitation energies: 1 -5.250021e-02 -1.428615e+00 6.003717e-04 (6 -> 7) > Excitation energies: 2 -3.265690e-02 -8.886465e-01 2.347456e-02 (6 -> 7) > Excitation energies: 3 -2.077589e-02 -5.653452e-01 1.498655e-02 (6 -> 8) > Excitation energies: 4 2.559017e-02 6.963494e-01 9.782351e-01 (6 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 1 6.825072e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734761e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 2 6.825754e+00 -1.651325e-01 -2.399459e-02 6.827793e+00 1.734934e+01 -4.197252e-01 -6.098817e-02 1.735452e+01 > Total dipole moment: 3 6.825726e+00 -1.651337e-01 -2.399810e-02 6.827766e+00 1.734927e+01 -4.197281e-01 -6.099709e-02 1.735445e+01 > Total dipole moment: 4 7.950800e+00 -1.851275e-01 -2.294211e-02 7.952988e+00 2.020892e+01 -4.705472e-01 -5.831305e-02 2.021448e+01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 1 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 2 6.829398e+00 -1.561298e-01 -1.772693e-02 6.831205e+00 1.735860e+01 -3.968426e-01 -4.505736e-02 1.736320e+01 > Electronic dipole moment: 3 6.829371e+00 -1.561310e-01 -1.773043e-02 6.831178e+00 1.735853e+01 -3.968455e-01 -4.506628e-02 1.736313e+01 > Electronic dipole moment: 4 7.954444e+00 -1.761248e-01 -1.667445e-02 7.956411e+00 2.021818e+01 -4.476646e-01 -4.238224e-02 2.022318e+01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -6.657263e-04 1.664622e-05 2.317995e-06 6.659385e-04 -1.692108e-03 4.231047e-05 5.891756e-06 1.692647e-03 > Transition dipole moment: 0 -> 2 -2.563269e-02 -1.485021e-04 -1.749088e-04 2.563372e-02 -6.515181e-02 -3.774547e-04 -4.445740e-04 6.515442e-02 > Transition dipole moment: 0 -> 3 -1.179183e-02 -1.114691e-03 -2.588714e-03 1.212399e-02 -2.997184e-02 -2.833262e-03 -6.579857e-03 3.081612e-02 > Transition dipole moment: 0 -> 4 -1.086000e+00 2.941248e-02 -5.111031e-04 1.086398e+00 -2.760337e+00 7.475907e-02 -1.299095e-03 2.761349e+00 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 6.207903e-03 1.689270e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 > Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 1 6.778192e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 2 6.779578e+00 -1.781555e-01 -2.312190e-02 6.781958e+00 1.723197e+01 -4.528261e-01 -5.877003e-02 1.723802e+01 > Total dipole moment: 3 6.779459e+00 -1.781702e-01 -2.313564e-02 6.781840e+00 1.723167e+01 -4.528637e-01 -5.880495e-02 1.723772e+01 > Total dipole moment: 4 7.889106e+00 -1.938882e-01 -2.143549e-02 7.891517e+00 2.005211e+01 -4.928147e-01 -5.448360e-02 2.005824e+01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 > Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 > Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 > Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 > Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 > Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -4.739420e-02 -8.681539e-03 -3.908374e-02 6.204126e-02 -1.204641e-01 -2.206628e-02 -9.934098e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 -5.245039e-02 -1.427259e+00 7.704745e-03 (6 -> 7) > Excitation energies: 2 -3.437437e-02 -9.353816e-01 2.006459e-02 (6 -> 7) > Excitation energies: 3 -1.939609e-02 -5.277986e-01 2.469798e-02 (6 -> 8) > Excitation energies: 4 2.547312e-02 6.931645e-01 9.785399e-01 (6 -> 7) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 > Total dipole moment: 1 6.774853e+00 -1.323449e-01 -4.093682e-02 6.776269e+00 1.721996e+01 -3.363872e-01 -1.040511e-01 1.722356e+01 > Total dipole moment: 2 6.775277e+00 -1.323478e-01 -4.093310e-02 6.776693e+00 1.722104e+01 -3.363947e-01 -1.040416e-01 1.722464e+01 > Total dipole moment: 3 6.775546e+00 -1.323610e-01 -4.094106e-02 6.776962e+00 1.722172e+01 -3.364283e-01 -1.040618e-01 1.722532e+01 > Total dipole moment: 4 7.907574e+00 -1.393849e-01 -3.027213e-02 7.908861e+00 2.009905e+01 -3.542811e-01 -7.694410e-02 2.010232e+01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 > Electronic dipole moment: 1 6.822247e+00 -1.236633e-01 -1.853083e-03 6.823368e+00 1.734043e+01 -3.143209e-01 -4.710069e-03 1.734328e+01 > Electronic dipole moment: 2 6.822671e+00 -1.236663e-01 -1.849363e-03 6.823792e+00 1.734150e+01 -3.143284e-01 -4.700614e-03 1.734435e+01 > Electronic dipole moment: 3 6.822940e+00 -1.236795e-01 -1.857321e-03 6.824061e+00 1.734219e+01 -3.143620e-01 -4.720840e-03 1.734504e+01 > Electronic dipole moment: 4 7.954968e+00 -1.307033e-01 8.811609e-03 7.956047e+00 2.021952e+01 -3.322148e-01 2.239688e-02 2.022226e+01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -8.529928e-03 7.659306e-05 -7.342499e-05 8.530588e-03 -2.168092e-02 1.946802e-04 -1.866277e-04 2.168260e-02 > Transition dipole moment: 0 -> 2 -2.215840e-02 1.914991e-05 -7.258119e-04 2.217029e-02 -5.632105e-02 4.867422e-05 -1.844830e-03 5.635128e-02 > Transition dipole moment: 0 -> 3 -6.664261e-03 -5.621360e-04 -3.522261e-03 7.558750e-03 -1.693887e-02 -1.428808e-03 -8.952697e-03 1.921243e-02 > Transition dipole moment: 0 -> 4 -1.083482e+00 1.019414e-02 -1.188628e-02 1.083595e+00 -2.753937e+00 2.591093e-02 -3.021191e-02 2.754225e+00 < Energy of MO: 0 occ -1.296117e+00 -3.526942e+01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) > Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) > Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) > Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 > Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 > Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 > Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 > Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 > Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 > Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 > Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) 1.116364e+01 3.037806e+02 > Total 1.118852e+01 3.044575e+02 > Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) > Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) > Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) > Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 > Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 > Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 > Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 > Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 > Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 > Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 > Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328870e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -4.836396e-02 -8.759265e-03 -3.909064e-02 6.280028e-02 -1.229290e-01 -2.226384e-02 -9.935851e-02 1.596224e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 -5.235941e-02 -1.424783e+00 7.710986e-03 (6 -> 7) > Excitation energies: 2 -3.399526e-02 -9.250654e-01 2.041561e-02 (6 -> 7) > Excitation energies: 3 -1.962548e-02 -5.340408e-01 2.581472e-02 (6 -> 8) > Excitation energies: 4 2.528965e-02 6.881720e-01 9.786533e-01 (6 -> 7) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 > Total dipole moment: 1 6.785585e+00 -1.326592e-01 -4.078181e-02 6.787005e+00 1.724724e+01 -3.371862e-01 -1.036570e-01 1.725085e+01 > Total dipole moment: 2 6.786028e+00 -1.326623e-01 -4.077790e-02 6.787447e+00 1.724837e+01 -3.371941e-01 -1.036471e-01 1.725197e+01 > Total dipole moment: 3 6.786347e+00 -1.326769e-01 -4.078634e-02 6.787766e+00 1.724918e+01 -3.372312e-01 -1.036686e-01 1.725278e+01 > Total dipole moment: 4 7.923491e+00 -1.398412e-01 -3.004295e-02 7.924782e+00 2.013951e+01 -3.554410e-01 -7.636157e-02 2.014279e+01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 > Electronic dipole moment: 1 6.833949e+00 -1.239000e-01 -1.691168e-03 6.835073e+00 1.737017e+01 -3.149224e-01 -4.298522e-03 1.737303e+01 > Electronic dipole moment: 2 6.834392e+00 -1.239031e-01 -1.687263e-03 6.835515e+00 1.737130e+01 -3.149302e-01 -4.288596e-03 1.737415e+01 > Electronic dipole moment: 3 6.834711e+00 -1.239177e-01 -1.695700e-03 6.835834e+00 1.737211e+01 -3.149673e-01 -4.310041e-03 1.737496e+01 > Electronic dipole moment: 4 7.971855e+00 -1.310820e-01 9.047689e-03 7.972937e+00 2.026244e+01 -3.331772e-01 2.299694e-02 2.026519e+01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -8.513031e-03 7.679841e-05 -7.311299e-05 8.513692e-03 -2.163797e-02 1.952021e-04 -1.858347e-04 2.163965e-02 > Transition dipole moment: 0 -> 2 -2.248418e-02 2.407886e-05 -7.244919e-04 2.249587e-02 -5.714911e-02 6.120237e-05 -1.841475e-03 5.717880e-02 > Transition dipole moment: 0 -> 3 -6.734085e-03 -5.780941e-04 -3.652408e-03 7.682590e-03 -1.711634e-02 -1.469369e-03 -9.283498e-03 1.952720e-02 > Transition dipole moment: 0 -> 4 -1.080583e+00 1.020000e-02 -1.184993e-02 1.080696e+00 -2.746568e+00 2.592581e-02 -3.011951e-02 2.746856e+00 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229884e+01 -3.346712e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 > Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 > Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 > Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 > Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 > Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 > Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 5.571880e-02 1.516198e+00 > Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) 1.110808e+01 3.022686e+02 > Total 1.116387e+01 3.037867e+02 > Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 > Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 > Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 > Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 > Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 > Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 > Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 > Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) > Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) > Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) > Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 > Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 > Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 > Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 > Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 > Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 > Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 > Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 > Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 > Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 > Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 > Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) > Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) > Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 > Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 > Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 > Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 > Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 > Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 > Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 > Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 > Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 > Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 > Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) 1.103033e+01 3.001530e+02 > Total 1.112922e+01 3.028440e+02 > Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) > Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 > Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 > Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 > Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 > Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 > Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 > Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 > Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257777e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) > Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) > Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 > Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 > Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 > Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 > Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 > Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 > Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 > Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 > Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 > Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 > Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 > Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 > Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 > Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 > Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 > Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 > Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 > Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 > Beads harmonic 7.016982e-05 1.909433e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 > Error 1.237016e-01 3.366118e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) > Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) > Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) > Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 > Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 > Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 > Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 > Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 > Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 > Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 > Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 < Energy of MO: 3 occ -5.634436e-01 -1.533220e+01 < Energy of MO: 4 occ -5.009805e-01 -1.363248e+01 < Energy of MO: 5 occ -4.362453e-01 -1.187093e+01 < Energy of MO: 6 occ -4.318324e-01 -1.175085e+01 < Energy of MO: 7 unocc 1.407371e-01 3.829682e+00 < Energy of MO: 8 unocc 1.507078e-01 4.101001e+00 < Energy of MO: 9 unocc 1.615033e-01 4.394762e+00 < Energy of MO: 10 unocc 1.651288e-01 4.493418e+00 < Energy of MO: 11 unocc 1.794502e-01 4.883127e+00 < Energy of MO: 12 unocc 1.913588e-01 5.207179e+00 < Energy of MO: 13 unocc 1.954314e-01 5.318003e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185813e+01 5.947949e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9) < Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7) < Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7) < Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8) > Excitation energies: 1 -5.252355e-02 -1.429250e+00 7.698387e-03 (6 -> 7) > Excitation energies: 2 -3.467460e-02 -9.435514e-01 1.977389e-02 (6 -> 7) > Excitation energies: 3 -1.921247e-02 -5.228022e-01 2.379499e-02 (6 -> 8) > Excitation energies: 4 2.561978e-02 6.971553e-01 9.784488e-01 (6 -> 7) < Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 < Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02 < Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01 < Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01 < Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01 > Total dipole moment: 0 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 > Total dipole moment: 1 6.766265e+00 -1.320932e-01 -4.104931e-02 6.767679e+00 1.719813e+01 -3.357475e-01 -1.043370e-01 1.720173e+01 > Total dipole moment: 2 6.766674e+00 -1.320960e-01 -4.104574e-02 6.768088e+00 1.719917e+01 -3.357546e-01 -1.043279e-01 1.720277e+01 > Total dipole moment: 3 6.766905e+00 -1.321081e-01 -4.105331e-02 6.768319e+00 1.719976e+01 -3.357855e-01 -1.043471e-01 1.720335e+01 > Total dipole moment: 4 7.894834e+00 -1.390138e-01 -3.044360e-02 7.896116e+00 2.006667e+01 -3.533380e-01 -7.737994e-02 2.006993e+01 < Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 < Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01 < Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01 < Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01 < Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01 > Electronic dipole moment: 0 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 > Electronic dipole moment: 1 6.812884e+00 -1.234737e-01 -1.971004e-03 6.814003e+00 1.731663e+01 -3.138390e-01 -5.009792e-03 1.731947e+01 > Electronic dipole moment: 2 6.813293e+00 -1.234765e-01 -1.967432e-03 6.814412e+00 1.731767e+01 -3.138461e-01 -5.000714e-03 1.732051e+01 > Electronic dipole moment: 3 6.813524e+00 -1.234887e-01 -1.975001e-03 6.814643e+00 1.731825e+01 -3.138770e-01 -5.019953e-03 1.732110e+01 > Electronic dipole moment: 4 7.941452e+00 -1.303944e-01 8.634707e-03 7.942528e+00 2.018516e+01 -3.314296e-01 2.194724e-02 2.018790e+01 < Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00 < Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00 < Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00 < Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 > Transition dipole moment: 0 -> 1 -8.541600e-03 7.638423e-05 -7.366301e-05 8.542259e-03 -2.171059e-02 1.941494e-04 -1.872327e-04 2.171226e-02 > Transition dipole moment: 0 -> 2 -2.188458e-02 1.524671e-05 -7.264466e-04 2.189663e-02 -5.562505e-02 3.875328e-05 -1.846443e-03 5.565570e-02 > Transition dipole moment: 0 -> 3 -6.613418e-03 -5.485170e-04 -3.415099e-03 7.463315e-03 -1.680964e-02 -1.394191e-03 -8.680316e-03 1.896986e-02 > Transition dipole moment: 0 -> 4 -1.085762e+00 1.018631e-02 -1.191672e-02 1.085875e+00 -2.759732e+00 2.589102e-02 -3.028928e-02 2.760020e+00 < Energy of MO: 0 occ -1.296123e+00 -3.526958e+01 < Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 < Energy of MO: 2 occ -5.675668e-01 -1.544440e+01 < Energy of MO: 3 occ -5.620088e-01 -1.529316e+01 < Energy of MO: 4 occ -5.007309e-01 -1.362569e+01 < Energy of MO: 5 occ -4.374538e-01 -1.190382e+01 < Energy of MO: 6 occ -4.308117e-01 -1.172308e+01 < Energy of MO: 7 unocc 1.406779e-01 3.828071e+00 < Energy of MO: 8 unocc 1.507372e-01 4.101802e+00 < Energy of MO: 9 unocc 1.605369e-01 4.368465e+00 < Energy of MO: 10 unocc 1.654864e-01 4.503151e+00 < Energy of MO: 11 unocc 1.799541e-01 4.896840e+00 < Energy of MO: 12 unocc 1.897700e-01 5.163945e+00 < Energy of MO: 13 unocc 1.964071e-01 5.344552e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229884e+01 -3.346710e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184416e+01 5.944145e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9) < Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7) < Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7) < Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8) > Excitation energies: 1 -5.251883e-02 -1.429122e+00 6.008538e-04 (6 -> 7) > Excitation energies: 2 -3.273039e-02 -8.906462e-01 2.340930e-02 (6 -> 7) > Excitation energies: 3 -2.073079e-02 -5.641180e-01 1.492455e-02 (6 -> 8) > Excitation energies: 4 2.562642e-02 6.973360e-01 9.782117e-01 (6 -> 7) < Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 < Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02 < Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02 < Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02 < Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01 > Total dipole moment: 0 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 1 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 2 6.823587e+00 -1.650240e-01 -2.397304e-02 6.825624e+00 1.734383e+01 -4.194492e-01 -6.093339e-02 1.734901e+01 > Total dipole moment: 3 6.823553e+00 -1.650250e-01 -2.397646e-02 6.825590e+00 1.734374e+01 -4.194517e-01 -6.094209e-02 1.734892e+01 > Total dipole moment: 4 7.947564e+00 -1.849586e-01 -2.290962e-02 7.949749e+00 2.020070e+01 -4.701181e-01 -5.823045e-02 2.020625e+01 < Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 < Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02 < Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02 < Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02 < Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01 > Electronic dipole moment: 0 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 1 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 2 6.827039e+00 -1.560442e-01 -1.770479e-02 6.828845e+00 1.735261e+01 -3.966250e-01 -4.500110e-02 1.735720e+01 > Electronic dipole moment: 3 6.827005e+00 -1.560452e-01 -1.770821e-02 6.828811e+00 1.735252e+01 -3.966275e-01 -4.500980e-02 1.735711e+01 > Electronic dipole moment: 4 7.951016e+00 -1.759789e-01 -1.664137e-02 7.952981e+00 2.020947e+01 -4.472939e-01 -4.229815e-02 2.021447e+01 < Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00 < Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00 < Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00 < Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 > Transition dipole moment: 0 -> 1 -6.666213e-04 1.666259e-05 2.316687e-06 6.668335e-04 -1.694383e-03 4.235209e-05 5.888432e-06 1.694922e-03 > Transition dipole moment: 0 -> 2 -2.557487e-02 -1.489076e-04 -1.758343e-04 2.557590e-02 -6.500484e-02 -3.784855e-04 -4.469264e-04 6.500748e-02 > Transition dipole moment: 0 -> 3 -1.181602e-02 -1.117850e-03 -2.556316e-03 1.214095e-02 -3.003333e-02 -2.841291e-03 -6.497508e-03 3.085922e-02 > Transition dipole moment: 0 -> 4 -1.086564e+00 2.942344e-02 -5.258468e-04 1.086963e+00 -2.761772e+00 7.478694e-02 -1.336569e-03 2.762784e+00 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) 1.120810e+01 3.049903e+02 > Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 1 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 2 6.773023e+00 -1.779035e-01 -2.305752e-02 6.775398e+00 1.721531e+01 -4.521856e-01 -5.860638e-02 1.722135e+01 > Total dipole moment: 3 6.772880e+00 -1.779172e-01 -2.307069e-02 6.775256e+00 1.721495e+01 -4.522206e-01 -5.863987e-02 1.722099e+01 > Total dipole moment: 4 7.879320e+00 -1.935074e-01 -2.134842e-02 7.881725e+00 2.002724e+01 -4.918467e-01 -5.426228e-02 2.003335e+01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 > Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 > Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 > Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 > Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 < Energy of MO: 3 occ -5.634427e-01 -1.533218e+01 < Energy of MO: 4 occ -5.009822e-01 -1.363253e+01 < Energy of MO: 5 occ -4.362440e-01 -1.187090e+01 < Energy of MO: 6 occ -4.318313e-01 -1.175082e+01 < Energy of MO: 7 unocc 1.407368e-01 3.829674e+00 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 < Energy of MO: 11 unocc 1.794511e-01 4.883151e+00 < Energy of MO: 12 unocc 1.913585e-01 5.207171e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185811e+01 5.947942e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -4.681263e-02 -8.634961e-03 -3.907966e-02 6.158899e-02 -1.189859e-01 -2.194789e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9) < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) < Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8) > Excitation energies: 1 -5.250506e-02 -1.428747e+00 7.701431e-03 (6 -> 7) > Excitation energies: 2 -3.459985e-02 -9.415173e-01 1.985201e-02 (6 -> 7) > Excitation energies: 3 -1.925824e-02 -5.240477e-01 2.402118e-02 (6 -> 8) > Excitation energies: 4 2.558323e-02 6.961606e-01 9.784715e-01 (6 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 > Total dipole moment: 1 6.768412e+00 -1.321549e-01 -4.102228e-02 6.769826e+00 1.720359e+01 -3.359042e-01 -1.042683e-01 1.720718e+01 > Total dipole moment: 2 6.768825e+00 -1.321577e-01 -4.101867e-02 6.770239e+00 1.720464e+01 -3.359114e-01 -1.042591e-01 1.720823e+01 > Total dipole moment: 3 6.769064e+00 -1.321701e-01 -4.102634e-02 6.770479e+00 1.720525e+01 -3.359430e-01 -1.042786e-01 1.720884e+01 > Total dipole moment: 4 7.898016e+00 -1.391079e-01 -3.040067e-02 7.899300e+00 2.007476e+01 -3.535770e-01 -7.727080e-02 2.007802e+01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 > Electronic dipole moment: 1 6.815224e+00 -1.235199e-01 -1.942624e-03 6.816344e+00 1.732258e+01 -3.139563e-01 -4.937660e-03 1.732542e+01 > Electronic dipole moment: 2 6.815637e+00 -1.235227e-01 -1.939014e-03 6.816757e+00 1.732363e+01 -3.139635e-01 -4.928482e-03 1.732647e+01 > Electronic dipole moment: 3 6.815877e+00 -1.235351e-01 -1.946683e-03 6.816997e+00 1.732423e+01 -3.139951e-01 -4.947976e-03 1.732708e+01 > Electronic dipole moment: 4 7.944829e+00 -1.304729e-01 8.678992e-03 7.945905e+00 2.019374e+01 -3.316291e-01 2.205980e-02 2.019648e+01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -8.540330e-03 7.646370e-05 -7.362924e-05 8.540990e-03 -2.170736e-02 1.943514e-04 -1.871469e-04 2.170904e-02 > Transition dipole moment: 0 -> 2 -2.195923e-02 1.616149e-05 -7.266068e-04 2.197125e-02 -5.581481e-02 4.107843e-05 -1.846851e-03 5.584537e-02 > Transition dipole moment: 0 -> 3 -6.622376e-03 -5.521940e-04 -3.442063e-03 7.483888e-03 -1.683240e-02 -1.403537e-03 -8.748854e-03 1.902215e-02 > Transition dipole moment: 0 -> 4 -1.085196e+00 1.018974e-02 -1.190960e-02 1.085309e+00 -2.758294e+00 2.589974e-02 -3.027120e-02 2.758581e+00 < Energy of MO: 0 occ -1.296121e+00 -3.526954e+01 < Energy of MO: 1 occ -8.481346e-01 -2.307910e+01 < Energy of MO: 2 occ -5.675656e-01 -1.544437e+01 < Energy of MO: 3 occ -5.620083e-01 -1.529315e+01 < Energy of MO: 4 occ -5.007327e-01 -1.362574e+01 < Energy of MO: 5 occ -4.374523e-01 -1.190378e+01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 < Energy of MO: 8 unocc 1.507374e-01 4.101806e+00 < Energy of MO: 9 unocc 1.605364e-01 4.368452e+00 < Energy of MO: 10 unocc 1.654854e-01 4.503124e+00 < Energy of MO: 11 unocc 1.799546e-01 4.896853e+00 < Energy of MO: 12 unocc 1.897702e-01 5.163951e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) < Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8) > Excitation energies: 1 -5.250021e-02 -1.428615e+00 6.003717e-04 (6 -> 7) > Excitation energies: 2 -3.265690e-02 -8.886465e-01 2.347456e-02 (6 -> 7) > Excitation energies: 3 -2.077589e-02 -5.653452e-01 1.498655e-02 (6 -> 8) > Excitation energies: 4 2.559017e-02 6.963494e-01 9.782351e-01 (6 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 1 6.825072e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734761e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 2 6.825754e+00 -1.651325e-01 -2.399459e-02 6.827793e+00 1.734934e+01 -4.197252e-01 -6.098817e-02 1.735452e+01 > Total dipole moment: 3 6.825726e+00 -1.651337e-01 -2.399810e-02 6.827766e+00 1.734927e+01 -4.197281e-01 -6.099709e-02 1.735445e+01 > Total dipole moment: 4 7.950800e+00 -1.851275e-01 -2.294211e-02 7.952988e+00 2.020892e+01 -4.705472e-01 -5.831305e-02 2.021448e+01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 1 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 2 6.829398e+00 -1.561298e-01 -1.772693e-02 6.831205e+00 1.735860e+01 -3.968426e-01 -4.505736e-02 1.736320e+01 > Electronic dipole moment: 3 6.829371e+00 -1.561310e-01 -1.773043e-02 6.831178e+00 1.735853e+01 -3.968455e-01 -4.506628e-02 1.736313e+01 > Electronic dipole moment: 4 7.954444e+00 -1.761248e-01 -1.667445e-02 7.956411e+00 2.021818e+01 -4.476646e-01 -4.238224e-02 2.022318e+01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -6.657263e-04 1.664622e-05 2.317995e-06 6.659385e-04 -1.692108e-03 4.231047e-05 5.891756e-06 1.692647e-03 > Transition dipole moment: 0 -> 2 -2.563269e-02 -1.485021e-04 -1.749088e-04 2.563372e-02 -6.515181e-02 -3.774547e-04 -4.445740e-04 6.515442e-02 > Transition dipole moment: 0 -> 3 -1.179183e-02 -1.114691e-03 -2.588714e-03 1.212399e-02 -2.997184e-02 -2.833262e-03 -6.579857e-03 3.081612e-02 > Transition dipole moment: 0 -> 4 -1.086000e+00 2.941248e-02 -5.111031e-04 1.086398e+00 -2.760337e+00 7.475907e-02 -1.299095e-03 2.761349e+00 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 6.207903e-03 1.689270e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 > Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 1 6.778192e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 2 6.779578e+00 -1.781555e-01 -2.312190e-02 6.781958e+00 1.723197e+01 -4.528261e-01 -5.877003e-02 1.723802e+01 > Total dipole moment: 3 6.779459e+00 -1.781702e-01 -2.313564e-02 6.781840e+00 1.723167e+01 -4.528637e-01 -5.880495e-02 1.723772e+01 > Total dipole moment: 4 7.889106e+00 -1.938882e-01 -2.143549e-02 7.891517e+00 2.005211e+01 -4.928147e-01 -5.448360e-02 2.005824e+01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 > Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 > Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 > Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 > Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 > Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -4.739420e-02 -8.681539e-03 -3.908374e-02 6.204126e-02 -1.204641e-01 -2.206628e-02 -9.934098e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 -5.245039e-02 -1.427259e+00 7.704745e-03 (6 -> 7) > Excitation energies: 2 -3.437437e-02 -9.353816e-01 2.006459e-02 (6 -> 7) > Excitation energies: 3 -1.939609e-02 -5.277986e-01 2.469798e-02 (6 -> 8) > Excitation energies: 4 2.547312e-02 6.931645e-01 9.785399e-01 (6 -> 7) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 > Total dipole moment: 1 6.774853e+00 -1.323449e-01 -4.093682e-02 6.776269e+00 1.721996e+01 -3.363872e-01 -1.040511e-01 1.722356e+01 > Total dipole moment: 2 6.775277e+00 -1.323478e-01 -4.093310e-02 6.776693e+00 1.722104e+01 -3.363947e-01 -1.040416e-01 1.722464e+01 > Total dipole moment: 3 6.775546e+00 -1.323610e-01 -4.094106e-02 6.776962e+00 1.722172e+01 -3.364283e-01 -1.040618e-01 1.722532e+01 > Total dipole moment: 4 7.907574e+00 -1.393849e-01 -3.027213e-02 7.908861e+00 2.009905e+01 -3.542811e-01 -7.694410e-02 2.010232e+01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 > Electronic dipole moment: 1 6.822247e+00 -1.236633e-01 -1.853083e-03 6.823368e+00 1.734043e+01 -3.143209e-01 -4.710069e-03 1.734328e+01 > Electronic dipole moment: 2 6.822671e+00 -1.236663e-01 -1.849363e-03 6.823792e+00 1.734150e+01 -3.143284e-01 -4.700614e-03 1.734435e+01 > Electronic dipole moment: 3 6.822940e+00 -1.236795e-01 -1.857321e-03 6.824061e+00 1.734219e+01 -3.143620e-01 -4.720840e-03 1.734504e+01 > Electronic dipole moment: 4 7.954968e+00 -1.307033e-01 8.811609e-03 7.956047e+00 2.021952e+01 -3.322148e-01 2.239688e-02 2.022226e+01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -8.529928e-03 7.659306e-05 -7.342499e-05 8.530588e-03 -2.168092e-02 1.946802e-04 -1.866277e-04 2.168260e-02 > Transition dipole moment: 0 -> 2 -2.215840e-02 1.914991e-05 -7.258119e-04 2.217029e-02 -5.632105e-02 4.867422e-05 -1.844830e-03 5.635128e-02 > Transition dipole moment: 0 -> 3 -6.664261e-03 -5.621360e-04 -3.522261e-03 7.558750e-03 -1.693887e-02 -1.428808e-03 -8.952697e-03 1.921243e-02 > Transition dipole moment: 0 -> 4 -1.083482e+00 1.019414e-02 -1.188628e-02 1.083595e+00 -2.753937e+00 2.591093e-02 -3.021191e-02 2.754225e+00 < Energy of MO: 0 occ -1.296117e+00 -3.526942e+01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) > Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) > Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) > Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 > Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 > Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 > Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 > Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 > Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 > Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 > Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) 1.116364e+01 3.037806e+02 > Total 1.118852e+01 3.044575e+02 > Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) > Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) > Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) > Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 > Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 > Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 > Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 > Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 > Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 > Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 > Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328870e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -4.836396e-02 -8.759265e-03 -3.909064e-02 6.280028e-02 -1.229290e-01 -2.226384e-02 -9.935851e-02 1.596224e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 -5.235941e-02 -1.424783e+00 7.710986e-03 (6 -> 7) > Excitation energies: 2 -3.399526e-02 -9.250654e-01 2.041561e-02 (6 -> 7) > Excitation energies: 3 -1.962548e-02 -5.340408e-01 2.581472e-02 (6 -> 8) > Excitation energies: 4 2.528965e-02 6.881720e-01 9.786533e-01 (6 -> 7) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 > Total dipole moment: 1 6.785585e+00 -1.326592e-01 -4.078181e-02 6.787005e+00 1.724724e+01 -3.371862e-01 -1.036570e-01 1.725085e+01 > Total dipole moment: 2 6.786028e+00 -1.326623e-01 -4.077790e-02 6.787447e+00 1.724837e+01 -3.371941e-01 -1.036471e-01 1.725197e+01 > Total dipole moment: 3 6.786347e+00 -1.326769e-01 -4.078634e-02 6.787766e+00 1.724918e+01 -3.372312e-01 -1.036686e-01 1.725278e+01 > Total dipole moment: 4 7.923491e+00 -1.398412e-01 -3.004295e-02 7.924782e+00 2.013951e+01 -3.554410e-01 -7.636157e-02 2.014279e+01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 > Electronic dipole moment: 1 6.833949e+00 -1.239000e-01 -1.691168e-03 6.835073e+00 1.737017e+01 -3.149224e-01 -4.298522e-03 1.737303e+01 > Electronic dipole moment: 2 6.834392e+00 -1.239031e-01 -1.687263e-03 6.835515e+00 1.737130e+01 -3.149302e-01 -4.288596e-03 1.737415e+01 > Electronic dipole moment: 3 6.834711e+00 -1.239177e-01 -1.695700e-03 6.835834e+00 1.737211e+01 -3.149673e-01 -4.310041e-03 1.737496e+01 > Electronic dipole moment: 4 7.971855e+00 -1.310820e-01 9.047689e-03 7.972937e+00 2.026244e+01 -3.331772e-01 2.299694e-02 2.026519e+01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -8.513031e-03 7.679841e-05 -7.311299e-05 8.513692e-03 -2.163797e-02 1.952021e-04 -1.858347e-04 2.163965e-02 > Transition dipole moment: 0 -> 2 -2.248418e-02 2.407886e-05 -7.244919e-04 2.249587e-02 -5.714911e-02 6.120237e-05 -1.841475e-03 5.717880e-02 > Transition dipole moment: 0 -> 3 -6.734085e-03 -5.780941e-04 -3.652408e-03 7.682590e-03 -1.711634e-02 -1.469369e-03 -9.283498e-03 1.952720e-02 > Transition dipole moment: 0 -> 4 -1.080583e+00 1.020000e-02 -1.184993e-02 1.080696e+00 -2.746568e+00 2.592581e-02 -3.011951e-02 2.746856e+00 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229884e+01 -3.346712e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 > Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 > Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 > Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 > Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 > Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 > Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 5.571880e-02 1.516198e+00 > Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) 1.110808e+01 3.022686e+02 > Total 1.116387e+01 3.037867e+02 > Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 > Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 > Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 > Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 > Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 > Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 > Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 > Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) > Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) > Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) > Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 > Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 > Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 > Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 > Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 > Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 > Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 > Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 > Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 > Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 > Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 > Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) > Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) > Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 > Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 > Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 > Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 > Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 > Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 > Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 > Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 > Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 > Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 > Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) 1.103033e+01 3.001530e+02 > Total 1.112922e+01 3.028440e+02 > Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) > Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 > Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 > Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 > Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 > Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 > Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 > Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 > Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257777e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) > Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) > Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 > Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 > Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 > Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 > Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 > Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 > Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 > Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 > Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 > Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 > Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 > Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 > Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 > Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 > Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 > Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 > Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 > Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 > Beads harmonic 7.016982e-05 1.909433e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 > Error 1.237016e-01 3.366118e+00 ------------------------------------------- ------------ Test of PM3-D/HF ------------- ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -3.508053e+00 -9.545975e+01 > Energy of MO: 1 occ -3.062847e+00 -8.334499e+01 > Energy of MO: 2 occ -2.783131e+00 -7.573345e+01 > Energy of MO: 3 occ -2.781290e+00 -7.568336e+01 > Energy of MO: 4 occ -2.686236e+00 -7.309678e+01 > Energy of MO: 5 occ -2.627659e+00 -7.150281e+01 > Energy of MO: 6 occ -2.560424e+00 -6.967324e+01 > Energy of MO: 7 unocc -2.499688e+00 -6.802052e+01 > Energy of MO: 8 unocc -2.480540e+00 -6.749946e+01 > Energy of MO: 9 unocc -2.478541e+00 -6.744506e+01 > Energy of MO: 10 unocc -2.416710e+00 -6.576255e+01 > Energy of MO: 11 unocc -2.076528e+00 -5.650565e+01 > Energy of MO: 12 unocc -2.020282e+00 -5.497510e+01 > Energy of MO: 13 unocc -2.001165e+00 -5.445491e+01 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): 4.093703e+00 1.113962e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): 6.588741e+00 -1.645494e-01 -1.830137e-02 6.590821e+00 1.674691e+01 -4.182430e-01 -4.651746e-02 1.675220e+01 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): 6.616428e+00 -1.532138e-01 -4.156972e-03 6.618203e+00 1.681729e+01 -3.894308e-01 -1.056597e-02 1.682180e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.749394e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.525269e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -3.508053e+00 -9.545975e+01 > Energy of MO: 1 occ -3.062847e+00 -8.334499e+01 > Energy of MO: 2 occ -2.783131e+00 -7.573345e+01 > Energy of MO: 3 occ -2.781290e+00 -7.568336e+01 > Energy of MO: 4 occ -2.686236e+00 -7.309678e+01 > Energy of MO: 5 occ -2.627659e+00 -7.150281e+01 > Energy of MO: 6 occ -2.560424e+00 -6.967324e+01 > Energy of MO: 7 unocc -2.499688e+00 -6.802052e+01 > Energy of MO: 8 unocc -2.480540e+00 -6.749946e+01 > Energy of MO: 9 unocc -2.478541e+00 -6.744506e+01 > Energy of MO: 10 unocc -2.416710e+00 -6.576255e+01 > Energy of MO: 11 unocc -2.076528e+00 -5.650565e+01 > Energy of MO: 12 unocc -2.020282e+00 -5.497510e+01 > Energy of MO: 13 unocc -2.001165e+00 -5.445491e+01 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): 4.093703e+00 1.113962e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): 6.588741e+00 -1.645494e-01 -1.830137e-02 6.590821e+00 1.674691e+01 -4.182430e-01 -4.651746e-02 1.675220e+01 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): 6.616428e+00 -1.532138e-01 -4.156972e-03 6.618203e+00 1.681729e+01 -3.894308e-01 -1.056597e-02 1.682180e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.749394e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.525269e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -3.508053e+00 -9.545975e+01 > Energy of MO: 1 occ -3.062847e+00 -8.334499e+01 > Energy of MO: 2 occ -2.783131e+00 -7.573345e+01 > Energy of MO: 3 occ -2.781290e+00 -7.568336e+01 > Energy of MO: 4 occ -2.686236e+00 -7.309678e+01 > Energy of MO: 5 occ -2.627659e+00 -7.150281e+01 > Energy of MO: 6 occ -2.560424e+00 -6.967324e+01 > Energy of MO: 7 unocc -2.499688e+00 -6.802052e+01 > Energy of MO: 8 unocc -2.480540e+00 -6.749946e+01 > Energy of MO: 9 unocc -2.478541e+00 -6.744506e+01 > Energy of MO: 10 unocc -2.416710e+00 -6.576255e+01 > Energy of MO: 11 unocc -2.076528e+00 -5.650565e+01 > Energy of MO: 12 unocc -2.020282e+00 -5.497510e+01 > Energy of MO: 13 unocc -2.001165e+00 -5.445491e+01 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): 4.093703e+00 1.113962e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): 6.588741e+00 -1.645494e-01 -1.830137e-02 6.590821e+00 1.674691e+01 -4.182430e-01 -4.651746e-02 1.675220e+01 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): 6.616428e+00 -1.532138e-01 -4.156972e-03 6.618203e+00 1.681729e+01 -3.894308e-01 -1.056597e-02 1.682180e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.749394e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.525269e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ------ Test of vdw correction in PM3/HF --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---- Test of vdw correction in PM3/HF-Force ----- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 > Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 > (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 > Total: 4.140664e+00 1.126741e+02 > Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 > Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 > Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 > Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 > Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 > Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 > Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 > Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 > Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 > Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 > Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 > Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 > Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 > (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 > Total: 4.136077e+00 1.125493e+02 > Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 > Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 > Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 > Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 > Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 > Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 > Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 > Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 > Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 < Energy of MO: 5 occ -4.428093e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 < Energy of MO: 10 unocc 1.540735e-01 4.192587e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 > Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 > Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 > Energy of MO: 8 unocc -2.479660e+00 -6.747552e+01 > Energy of MO: 9 unocc -2.477664e+00 -6.742121e+01 > Energy of MO: 10 unocc -2.415868e+00 -6.573963e+01 > Energy of MO: 11 unocc -2.076402e+00 -5.650221e+01 > Energy of MO: 12 unocc -2.020089e+00 -5.496986e+01 > Energy of MO: 13 unocc -2.000954e+00 -5.444916e+01 < Electronic energy(SCF): -1.212781e+01 -3.300171e+02 > Electronic energy(SCF): 4.109782e+00 1.118338e+02 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.182792e+01 5.939726e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 > Total: 4.128384e+00 1.123400e+02 > Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 > Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 > Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 > Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 > Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 > Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 > Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 > Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 > Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 > Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 > Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 > Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 > Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -3.500510e+00 -9.525450e+01 > Energy of MO: 1 occ -3.058240e+00 -8.321962e+01 > Energy of MO: 2 occ -2.778906e+00 -7.561849e+01 > Energy of MO: 3 occ -2.777079e+00 -7.556877e+01 > Energy of MO: 4 occ -2.682521e+00 -7.299570e+01 > Energy of MO: 5 occ -2.623961e+00 -7.140219e+01 > Energy of MO: 6 occ -2.556581e+00 -6.956866e+01 > Energy of MO: 7 unocc -2.496439e+00 -6.793209e+01 > Energy of MO: 8 unocc -2.476778e+00 -6.739710e+01 > Energy of MO: 9 unocc -2.474787e+00 -6.734292e+01 > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 > Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.180703e+01 5.934043e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 > Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 > Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 > Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 > Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 > Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 > Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 > Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 > Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 > Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 > Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 > Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 < Energy of MO: 10 unocc 1.540882e-01 4.192987e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 0 occ -3.495139e+00 -9.510833e+01 > Energy of MO: 1 occ -3.054189e+00 -8.310938e+01 > Energy of MO: 2 occ -2.775207e+00 -7.551783e+01 > Energy of MO: 3 occ -2.773388e+00 -7.546832e+01 > Energy of MO: 4 occ -2.678740e+00 -7.289282e+01 > Energy of MO: 5 occ -2.620112e+00 -7.129745e+01 > Energy of MO: 6 occ -2.552998e+00 -6.947116e+01 > Energy of MO: 7 unocc -2.493137e+00 -6.784226e+01 > Energy of MO: 8 unocc -2.473065e+00 -6.729605e+01 > Energy of MO: 9 unocc -2.471079e+00 -6.724202e+01 > Energy of MO: 10 unocc -2.408767e+00 -6.554641e+01 > Energy of MO: 11 unocc -2.068821e+00 -5.629593e+01 > Energy of MO: 12 unocc -2.012532e+00 -5.476421e+01 > Energy of MO: 13 unocc -1.993201e+00 -5.423818e+01 < Electronic energy(SCF): -1.212783e+01 -3.300176e+02 > Electronic energy(SCF): 4.052016e+00 1.102619e+02 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.178030e+01 5.926768e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 > Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 > Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 > Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 > Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 > Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 > Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 > Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 > Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 > Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 > Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 > Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 > Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 > Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 > (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 > Total: 4.140664e+00 1.126741e+02 > Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 > Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 > Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 > Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 > Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 > Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 > Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 > Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 > Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 > Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 > Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 > Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 > Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 > (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 > Total: 4.136077e+00 1.125493e+02 > Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 > Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 > Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 > Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 > Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 > Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 > Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 > Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 > Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 < Energy of MO: 5 occ -4.428093e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 < Energy of MO: 10 unocc 1.540735e-01 4.192587e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 > Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 > Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 > Energy of MO: 8 unocc -2.479660e+00 -6.747552e+01 > Energy of MO: 9 unocc -2.477664e+00 -6.742121e+01 > Energy of MO: 10 unocc -2.415868e+00 -6.573963e+01 > Energy of MO: 11 unocc -2.076402e+00 -5.650221e+01 > Energy of MO: 12 unocc -2.020089e+00 -5.496986e+01 > Energy of MO: 13 unocc -2.000954e+00 -5.444916e+01 < Electronic energy(SCF): -1.212781e+01 -3.300171e+02 > Electronic energy(SCF): 4.109782e+00 1.118338e+02 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.182792e+01 5.939726e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 > Total: 4.128384e+00 1.123400e+02 > Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 > Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 > Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 > Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 > Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 > Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 > Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 > Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 > Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 > Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 > Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 > Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 > Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -3.500510e+00 -9.525450e+01 > Energy of MO: 1 occ -3.058240e+00 -8.321962e+01 > Energy of MO: 2 occ -2.778906e+00 -7.561849e+01 > Energy of MO: 3 occ -2.777079e+00 -7.556877e+01 > Energy of MO: 4 occ -2.682521e+00 -7.299570e+01 > Energy of MO: 5 occ -2.623961e+00 -7.140219e+01 > Energy of MO: 6 occ -2.556581e+00 -6.956866e+01 > Energy of MO: 7 unocc -2.496439e+00 -6.793209e+01 > Energy of MO: 8 unocc -2.476778e+00 -6.739710e+01 > Energy of MO: 9 unocc -2.474787e+00 -6.734292e+01 > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 > Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.180703e+01 5.934043e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 > Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 > Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 > Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 > Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 > Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 > Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 > Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 > Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 > Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 > Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 > Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 < Energy of MO: 10 unocc 1.540882e-01 4.192987e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 0 occ -3.495139e+00 -9.510833e+01 > Energy of MO: 1 occ -3.054189e+00 -8.310938e+01 > Energy of MO: 2 occ -2.775207e+00 -7.551783e+01 > Energy of MO: 3 occ -2.773388e+00 -7.546832e+01 > Energy of MO: 4 occ -2.678740e+00 -7.289282e+01 > Energy of MO: 5 occ -2.620112e+00 -7.129745e+01 > Energy of MO: 6 occ -2.552998e+00 -6.947116e+01 > Energy of MO: 7 unocc -2.493137e+00 -6.784226e+01 > Energy of MO: 8 unocc -2.473065e+00 -6.729605e+01 > Energy of MO: 9 unocc -2.471079e+00 -6.724202e+01 > Energy of MO: 10 unocc -2.408767e+00 -6.554641e+01 > Energy of MO: 11 unocc -2.068821e+00 -5.629593e+01 > Energy of MO: 12 unocc -2.012532e+00 -5.476421e+01 > Energy of MO: 13 unocc -1.993201e+00 -5.423818e+01 < Electronic energy(SCF): -1.212783e+01 -3.300176e+02 > Electronic energy(SCF): 4.052016e+00 1.102619e+02 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.178030e+01 5.926768e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 > Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 > Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 > Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 > Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 > Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 > Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 > Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 > Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 > Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 > Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 > Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 > Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 > Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 > (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 > Total: 4.140664e+00 1.126741e+02 > Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 > Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 > Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 > Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 > Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 > Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 > Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 > Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 > Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 > Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 > Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 > Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 > Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 > (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 > Total: 4.136077e+00 1.125493e+02 > Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 > Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 > Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 > Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 > Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 > Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 > Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 > Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 > Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 < Energy of MO: 5 occ -4.428093e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 < Energy of MO: 10 unocc 1.540735e-01 4.192587e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 > Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 > Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 > Energy of MO: 8 unocc -2.479660e+00 -6.747552e+01 > Energy of MO: 9 unocc -2.477664e+00 -6.742121e+01 > Energy of MO: 10 unocc -2.415868e+00 -6.573963e+01 > Energy of MO: 11 unocc -2.076402e+00 -5.650221e+01 > Energy of MO: 12 unocc -2.020089e+00 -5.496986e+01 > Energy of MO: 13 unocc -2.000954e+00 -5.444916e+01 < Electronic energy(SCF): -1.212781e+01 -3.300171e+02 > Electronic energy(SCF): 4.109782e+00 1.118338e+02 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.182792e+01 5.939726e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 > Total: 4.128384e+00 1.123400e+02 > Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 > Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 > Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 > Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 > Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 > Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 > Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 > Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 > Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 > Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 > Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 > Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 > Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -3.500510e+00 -9.525450e+01 > Energy of MO: 1 occ -3.058240e+00 -8.321962e+01 > Energy of MO: 2 occ -2.778906e+00 -7.561849e+01 > Energy of MO: 3 occ -2.777079e+00 -7.556877e+01 > Energy of MO: 4 occ -2.682521e+00 -7.299570e+01 > Energy of MO: 5 occ -2.623961e+00 -7.140219e+01 > Energy of MO: 6 occ -2.556581e+00 -6.956866e+01 > Energy of MO: 7 unocc -2.496439e+00 -6.793209e+01 > Energy of MO: 8 unocc -2.476778e+00 -6.739710e+01 > Energy of MO: 9 unocc -2.474787e+00 -6.734292e+01 > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 > Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.180703e+01 5.934043e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 > Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 > Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 > Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 > Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 > Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 > Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 > Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 > Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 > Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 > Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 > Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 < Energy of MO: 10 unocc 1.540882e-01 4.192987e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 0 occ -3.495139e+00 -9.510833e+01 > Energy of MO: 1 occ -3.054189e+00 -8.310938e+01 > Energy of MO: 2 occ -2.775207e+00 -7.551783e+01 > Energy of MO: 3 occ -2.773388e+00 -7.546832e+01 > Energy of MO: 4 occ -2.678740e+00 -7.289282e+01 > Energy of MO: 5 occ -2.620112e+00 -7.129745e+01 > Energy of MO: 6 occ -2.552998e+00 -6.947116e+01 > Energy of MO: 7 unocc -2.493137e+00 -6.784226e+01 > Energy of MO: 8 unocc -2.473065e+00 -6.729605e+01 > Energy of MO: 9 unocc -2.471079e+00 -6.724202e+01 > Energy of MO: 10 unocc -2.408767e+00 -6.554641e+01 > Energy of MO: 11 unocc -2.068821e+00 -5.629593e+01 > Energy of MO: 12 unocc -2.012532e+00 -5.476421e+01 > Energy of MO: 13 unocc -1.993201e+00 -5.423818e+01 < Electronic energy(SCF): -1.212783e+01 -3.300176e+02 > Electronic energy(SCF): 4.052016e+00 1.102619e+02 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.178030e+01 5.926768e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 > Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 > Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 > Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 > Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 > Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 > Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 > Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 > Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 > Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 > Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 > Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 > Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 --------------------------------------------------- ------ Test of vdw correction in PM3/HF-MC ------ --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 > Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.185489e+01 5.947066e+02 > VdW correction: -1.839038e-03 -5.004318e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): 4.048558e+00 1.101678e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.183771e+01 5.942391e+02 > VdW correction: -1.853147e-03 -5.042710e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.048558e+00 1.101678e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): 3.962440e+00 1.078244e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 > Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.185489e+01 5.947066e+02 > VdW correction: -1.839038e-03 -5.004318e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): 4.048558e+00 1.101678e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.183771e+01 5.942391e+02 > VdW correction: -1.853147e-03 -5.042710e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.048558e+00 1.101678e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): 3.962440e+00 1.078244e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 > Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.185489e+01 5.947066e+02 > VdW correction: -1.839038e-03 -5.004318e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): 4.048558e+00 1.101678e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.183771e+01 5.942391e+02 > VdW correction: -1.853147e-03 -5.042710e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.048558e+00 1.101678e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): 3.962440e+00 1.078244e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 ------------------------------------------- ---- Test of PM3/PDDG/HF/FREQUENCIES --- ------------------------------------------- >>> C2H6 H2O cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.481923e+01 1.219603e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3/PDDG-SCF ********** < < > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55658230a18f] > ../src/molds(+0x2a302) [0x55658230a302] > ../src/molds(+0x1edc5) [0x5565822fedc5] > ../src/molds(+0xf2e3f) [0x5565823d2e3f] > ../src/molds(+0xf3628) [0x5565823d3628] > ../src/molds(+0x29292) [0x556582309292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7b333c7d0a] > ../src/molds(+0x2939a) [0x55658230939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.481923e+01 1.219603e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3/PDDG-SCF ********** < < > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a8c6e1518f] > ../src/molds(+0x2a302) [0x55a8c6e15302] > ../src/molds(+0x1edc5) [0x55a8c6e09dc5] > ../src/molds(+0xf2e3f) [0x55a8c6edde3f] > ../src/molds(+0xf3628) [0x55a8c6ede628] > ../src/molds(+0x29292) [0x55a8c6e14292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fee68e49d0a] > ../src/molds(+0x2939a) [0x55a8c6e1439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.481923e+01 1.219603e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3/PDDG-SCF ********** < < > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56427083d18f] > ../src/molds(+0x2a302) [0x56427083d302] > ../src/molds(+0x1edc5) [0x564270831dc5] > ../src/molds(+0xf2e3f) [0x564270905e3f] > ../src/molds(+0xf3628) [0x564270906628] > ../src/molds(+0x29292) [0x56427083c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb7aacbcd0a] > ../src/molds(+0x2939a) [0x56427083c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ----- Test of PM3-D/HF/FREQUENCIES ---- ------------------------------------------- >>> C2H6 NH3 cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-D-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 < Note that this electronic energy includes core-repulsions and vdW correction. < < | [a.u.] | [eV] | < Core repulsion energy: 4.509521e+01 1.227113e+03 < < | [a.u.] | [eV] | < Empirical van der Waals correction: -5.192488e-03 -1.412959e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3-D-SCF ********** < < > Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bdbc41d18f] > ../src/molds(+0x2a302) [0x55bdbc41d302] > ../src/molds(+0x1edc5) [0x55bdbc411dc5] > ../src/molds(+0xf2e3f) [0x55bdbc4e5e3f] > ../src/molds(+0xf3628) [0x55bdbc4e6628] > ../src/molds(+0x29292) [0x55bdbc41c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f34e8a7ed0a] > ../src/molds(+0x2939a) [0x55bdbc41c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-D-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 < Note that this electronic energy includes core-repulsions and vdW correction. < < | [a.u.] | [eV] | < Core repulsion energy: 4.509521e+01 1.227113e+03 < < | [a.u.] | [eV] | < Empirical van der Waals correction: -5.192488e-03 -1.412959e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3-D-SCF ********** < < > Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56082adac18f] > ../src/molds(+0x2a302) [0x56082adac302] > ../src/molds(+0x1edc5) [0x56082ada0dc5] > ../src/molds(+0xf2e3f) [0x56082ae74e3f] > ../src/molds(+0xf3628) [0x56082ae75628] > ../src/molds(+0x29292) [0x56082adab292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff817df7d0a] > ../src/molds(+0x2939a) [0x56082adab39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-D-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 < Note that this electronic energy includes core-repulsions and vdW correction. < < | [a.u.] | [eV] | < Core repulsion energy: 4.509521e+01 1.227113e+03 < < | [a.u.] | [eV] | < Empirical van der Waals correction: -5.192488e-03 -1.412959e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3-D-SCF ********** < < > Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55669348e18f] > ../src/molds(+0x2a302) [0x55669348e302] > ../src/molds(+0x1edc5) [0x556693482dc5] > ../src/molds(+0xf2e3f) [0x556693556e3f] > ../src/molds(+0xf3628) [0x556693557628] > ../src/molds(+0x29292) [0x55669348d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1b5f2f3d0a] > ../src/molds(+0x2939a) [0x55669348d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ----------- Test of limitation of Heap ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds(+0x2a18f) [0x5573c02b018f] > ../src/molds(+0x2a302) [0x5573c02b0302] > ../src/molds(+0x1566e) [0x5573c029b66e] > ../src/molds(+0x3f558) [0x5573c02c5558] > ../src/molds(+0x75ec0) [0x5573c02fbec0] > ../src/molds(+0x761ba) [0x5573c02fc1ba] > ../src/molds(+0xd5470) [0x5573c035b470] > ../src/molds(+0xd57b7) [0x5573c035b7b7] > ../src/molds(+0xd4b95) [0x5573c035ab95] > ../src/molds(+0xdbb7c) [0x5573c0361b7c] > ../src/molds(+0xf305a) [0x5573c037905a] > ../src/molds(+0xf3640) [0x5573c0379640] > ../src/molds(+0x29292) [0x5573c02af292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fa137e29d0a] > ../src/molds(+0x2939a) [0x5573c02af39a] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds(+0x2a18f) [0x55aca221418f] > ../src/molds(+0x2a302) [0x55aca2214302] > ../src/molds(+0x1566e) [0x55aca21ff66e] > ../src/molds(+0x3f558) [0x55aca2229558] > ../src/molds(+0x75ec0) [0x55aca225fec0] > ../src/molds(+0x761ba) [0x55aca22601ba] > ../src/molds(+0xd5470) [0x55aca22bf470] > ../src/molds(+0xd57b7) [0x55aca22bf7b7] > ../src/molds(+0xd4b95) [0x55aca22beb95] > ../src/molds(+0xdbb7c) [0x55aca22c5b7c] > ../src/molds(+0xf305a) [0x55aca22dd05a] > ../src/molds(+0xf3640) [0x55aca22dd640] > ../src/molds(+0x29292) [0x55aca2213292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd5ead70d0a] > ../src/molds(+0x2939a) [0x55aca221339a] make[1]: Leaving directory '/build/molds-tlZiNB/molds-0.3.1' fakeroot debian/rules binary-arch dh binary-arch dh: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_testroot -a dh_prep -a dh_install -a dh_install: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installdocs -a dh_installdocs: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installchangelogs -a dh_installchangelogs: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installexamples -a dh_installexamples: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_lintian -a dh_lintian: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_perl -a dh_link -a dh_link: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_strip_nondeterminism -a dh_compress -a dh_compress: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_fixperms -a dh_missing -a dh_missing: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_strip -a dh_strip: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_makeshlibs -a dh_makeshlibs: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_shlibdeps -a dh_shlibdeps: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installdeb -a dh_installdeb: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_gencontrol -a dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dh_md5sums -a dh_builddeb -a dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1+b9_amd64.deb'. dpkg-deb: building package 'molds' in '../molds_0.3.1-1+b9_amd64.deb'. dpkg-genbuildinfo --build=any dpkg-genchanges --build=any >../molds_0.3.1-1+b9_amd64.changes dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included) dpkg-source --after-build . dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-buildpackage: info: binary-only upload (no source included) I: running special hook: sync-out /build/molds-tlZiNB /tmp/molds-0.3.1-1+b9wd0s8z9t I: cleaning package lists and apt cache... I: creating tarball... I: done I: removing tempdir /tmp/mmdebstrap.659_dP8rT4... I: success in 2306.8054 seconds md5: molds-dbgsym_0.3.1-1+b9_amd64.deb: OK md5: molds_0.3.1-1+b9_amd64.deb: OK sha1: molds-dbgsym_0.3.1-1+b9_amd64.deb: OK sha1: molds_0.3.1-1+b9_amd64.deb: OK sha256: molds-dbgsym_0.3.1-1+b9_amd64.deb: OK sha256: molds_0.3.1-1+b9_amd64.deb: OK Checksums: OK